(3S)-3,6-diamino-N-{[(2S,5S,8E,11S,15S)-15-amino-11-[(4R)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-8-[(carbamoylamino)methylidene]-2-(hydroxymethyl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-5-yl]methyl}hexanamide (CED0164395)

Record Information
Version1.0
Creation Date2016-06-03 10:01:15 UTC
Update Date2026-03-31 18:01:15 UTC
Accession NumberCHEM042611
Identification
Common Name(3S)-3,6-diamino-N-{[(2S,5S,8E,11S,15S)-15-amino-11-[(4R)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-8-[(carbamoylamino)methylidene]-2-(hydroxymethyl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-5-yl]methyl}hexanamide
ClassSmall Molecule
Description
(3S)-3,6-diamino-N-{[(2S,5S,8E,11S,15S)-15-amino-11-[(4R)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-8-[(carbamoylamino)methylidene]-2-(hydroxymethyl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-5-yl]methyl}hexanamide belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 668.72 g/mol, (3S)-3,6-diamino-N-{[(2S,5S,8E,11S,15S)-15-amino-11-[(4R)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-8-[(carbamoylamino)methylidene]-2-(hydroxymethyl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-5-yl]methyl}hexanamide is a heavy molecule. It has the chemical formula C25H44N14O8. This compound is found in or released from one recorded source: healthcare, pharmaceuticals & veterinary products (antibiotics). Recorded exposure routes include oral and inhalation.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
(3S)-3,6-Diamino-N-{[(2S,5S,8E,11S,15S)-15-amino-3,6,9,12,16-pentahydroxy-8-{[(C-hydroxycarbonimidoyl)amino]methylidene}-2-(hydroxymethyl)-11-[(4R)-2-imino-1,3-diazinan-4-yl]-1,4,7,10,13-pentaazacyclohexadeca-1(16),3,6,9,12-pentaen-5-yl]methyl}hexanimidateGenerator
Chemical FormulaC25H44N14O8
Average Molecular Mass668.717 g/mol
Monoisotopic Mass668.347 g/mol
CAS Registry NumberNot Available
IUPAC Name(3S)-3,6-diamino-N-{[(2S,5S,8E,11S,15S)-15-amino-3,6,9,12,16-pentahydroxy-8-{[(C-hydroxycarbonimidoyl)amino]methylidene}-2-(hydroxymethyl)-11-[(4R)-2-imino-1,3-diazinan-4-yl]-1,4,7,10,13-pentaazacyclohexadeca-1(16),3,6,9,12-pentaen-5-yl]methyl}hexanimidic acid
Traditional Name(3S)-3,6-diamino-N-{[(2S,5S,8E,11S,15S)-15-amino-3,6,9,12,16-pentahydroxy-8-[(C-hydroxycarbonimidoylamino)methylidene]-2-(hydroxymethyl)-11-[(4R)-2-imino-1,3-diazinan-4-yl]-1,4,7,10,13-pentaazacyclohexadeca-1(16),3,6,9,12-pentaen-5-yl]methyl}hexanimidic acid
SMILES[H]\C(NC(O)=N)=C1/N=C(O)[C@]([H])(CN=C(O)C[C@@]([H])(N)CCCN)N=C(O)[C@]([H])(CO)N=C(O)[C@@]([H])(N)CN=C(O)[C@@]([H])(N=C1O)[C@@]1([H])CCNC(=N)N1
InChI IdentifierInChI=1S/C25H44N14O8/c26-4-1-2-11(27)6-17(41)32-8-14-20(43)35-15(9-34-25(30)47)21(44)39-18(13-3-5-31-24(29)38-13)23(46)33-7-12(28)19(42)37-16(10-40)22(45)36-14/h9,11-14,16,18,40H,1-8,10,26-28H2,(H,32,41)(H,33,46)(H,35,43)(H,36,45)(H,37,42)(H,39,44)(H3,29,31,38)(H3,30,34,47)/b15-9+/t11-,12-,13+,14-,16-,18-/m0/s1
InChI KeyJNIIDKODPGHQSS-MCKTVZHLSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentPyrimidones
Alternative Parents
Substituents
  • Pyrimidone
  • Hydropyrimidine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.16 g/LALOGPS
logP-1.2ALOGPS
logP-11ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)2.7ChemAxon
pKa (Strongest Basic)11.82ChemAxon
Physiological Charge4ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count16ChemAxon
Polar Surface Area397.85 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity186.56 m³·mol⁻¹ChemAxon
Polarizability65.98 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0zg0-0000149000-70c9987fbb76cb016977Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052n-5200796000-519db7e873b0bcb463fbNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03nc-8300930000-685bdc4e1d9093ad5f1eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05tg-2000029000-4042f2b1ac0116aa04d2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-4100039000-69fef60181d864bbe9e4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9100000000-ee5cb581eb3190f7a78bNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity ValuesNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
306AntibioticsHealthcare, pharmaceuticals & veterinary productsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureSodium channel protein type 4 subunit alphaQ9ER60Mus musculusPredicted (SEA)225.529
Click to view 3D structurePhospho-N-acetylmuramoyl-pentapeptide-transferaseQ03521Bacillus subtilis (strain 168)Predicted (SEA)240.865
Click to view 3D structureRYamide receptorP25931Drosophila melanogasterPredicted (SEA)51.1469
Carboxypeptidase B2 structureClick to view 3D structureCarboxypeptidase B2Q96IY4HumansPredicted (SEA)1785.32
N-terminal Xaa-Pro-Lys N-methyltransferase 2 structureClick to view 3D structureN-terminal Xaa-Pro-Lys N-methyltransferase 2Q5VVY1HumansPredicted (SEA)838.125
Click to view 3D structureProprotein convertase subtilisin/kexin type 4Q6UW60HumansPredicted (SEA)385.665
Click to view 3D structureProprotein convertase subtilisin/kexin type 6Q63415Rattus norvegicusPredicted (SEA)385.665
Click to view 3D structureKappa-type opioid receptorP41144Cavia porcellusPredicted (SEA)6701.18
Click to view 3D structureMu-type opioid receptorP33535Rattus norvegicusPredicted (SEA)6717.69
Click to view 3D structureDelta-type opioid receptorP33533Rattus norvegicusPredicted (SEA)6585.34
Click to view 3D structurePhospho-N-acetylmuramoyl-pentapeptide-transferaseP9WMW7Mycobacterium tuberculosisPredicted (SEA)271.538
Plasminogen structureClick to view 3D structurePlasminogenP00747HumansPredicted (SEA)7181.2
Click to view 3D structureMu-type opioid receptorP97266Cavia porcellusPredicted (SEA)6530.15
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)7738.6
Prothrombin structureClick to view 3D structureProthrombinP00734HumansPredicted (SEA)7601.04
Click to view 3D structurePhospho-N-acetylmuramoyl-pentapeptide-transferaseO66465Aquifex aeolicus (strain VF5)Predicted (SEA)182.323
Click to view 3D structureSerine protease 1P00760Bos taurusPredicted (SEA)5931.8
Click to view 3D structureDelta-type opioid receptorP32300Mus musculusPredicted (SEA)6290.14
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)7741.25
Somatostatin receptor type 2 structureClick to view 3D structureSomatostatin receptor type 2P30874HumansPredicted (SEA)6713.64
Click to view 3D structureMajor capsid protein L1P03101Human papillomavirus 16Predicted (SEA)1003.87
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)7739.38
Coagulation factor XI structureClick to view 3D structureCoagulation factor XIP03951HumansPredicted (SEA)7149.75
Plasma kallikrein structureClick to view 3D structurePlasma kallikreinP03952HumansPredicted (SEA)7394.12
Coagulation factor X structureClick to view 3D structureCoagulation factor XP00742HumansPredicted (SEA)7602.44
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID3000504
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References