1.0 2016-06-03 10:01:11 UTC 2026-03-27 00:36:48 UTC (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-methyl-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-5-yl]methyl}hexanamide SmallMolecule (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-methyl-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 652.72 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-methyl-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 C25H44N14O7. This compound is found in or released from one recorded source: healthcare, pharmaceuticals & veterinary products (antibiotics). Recorded exposure routes for this substance include oral and inhalation. C25H44N14O7 652.718 652.351739813 (3S)-3,6-diamino-N-{[(2S,5S,8E,11S,15S)-15-amino-3,6,9,12,16-pentahydroxy-8-{[(C-hydroxycarbonimidoyl)amino]methylidene}-11-[(4R)-2-imino-1,3-diazinan-4-yl]-2-methyl-1,4,7,10,13-pentaazacyclohexadeca-1(16),3,6,9,12-pentaen-5-yl]methyl}hexanimidic acid (3S)-3,6-diamino-N-{[(2S,5S,8E,11S,15S)-15-amino-3,6,9,12,16-pentahydroxy-8-[(C-hydroxycarbonimidoylamino)methylidene]-11-[(4R)-2-imino-1,3-diazinan-4-yl]-2-methyl-1,4,7,10,13-pentaazacyclohexadeca-1(16),3,6,9,12-pentaen-5-yl]methyl}hexanimidic acid [H]\C(NC(O)=N)=C1/N=C(O)[C@]([H])(CN=C(O)C[C@@]([H])(N)CCCN)N=C(O)[C@]([H])(C)N=C(O)[C@@]([H])(N)CN=C(O)[C@@]([H])(N=C1O)[C@@]1([H])CCNC(=N)N1 InChI=1S/C25H44N14O7/c1-11-19(41)36-15(9-32-17(40)7-12(27)3-2-5-26)21(43)37-16(10-34-25(30)46)22(44)39-18(14-4-6-31-24(29)38-14)23(45)33-8-13(28)20(42)35-11/h10-15,18H,2-9,26-28H2,1H3,(H,32,40)(H,33,45)(H,35,42)(H,36,41)(H,37,43)(H,39,44)(H3,29,31,38)(H3,30,34,46)/b16-10+/t11-,12-,13-,14+,15-,18-/m0/s1 FRXNXDHFQYZYNA-OJBVOROPSA-N Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides Alpha amino acid amides Azacyclic compounds Beta amino acids and derivatives Carbonyl compounds Carboximidamides Cyclic peptides Guanidines Hydrocarbon derivatives Hydropyrimidines Lactams Macrolactams Monoalkylamines N-acyl amines Organic oxides Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Secondary carboxylic acid amides Ureas Vinylogous amides 1,4,5,6-tetrahydropyrimidine Aliphatic heteromonocyclic compound Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-oligopeptide Amine Amino acid or derivatives Azacycle Beta amino acid or derivatives Carbonic acid derivative Carbonyl group Carboxamide group Carboximidamide Cyclic alpha peptide Fatty acyl Fatty amide Guanidine Hydrocarbon derivative Hydropyrimidine Lactam Macrolactam N-acyl-amine Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Propargyl-type 1,3-dipolar organic compound Secondary carboxylic acid amide Urea Vinylogous amide Aliphatic heteromonocyclic compounds Detected and Not Quantified logp -0.78 ALOGPS logs -3.55 ALOGPS solubility 1.83e-01 g/l ALOGPS logp -9.7 ChemAxon pka_strongest_acidic 2.84 ChemAxon pka_strongest_basic 11.82 ChemAxon iupac (3S)-3,6-diamino-N-{[(2S,5S,8E,11S,15S)-15-amino-3,6,9,12,16-pentahydroxy-8-{[(C-hydroxycarbonimidoyl)amino]methylidene}-11-[(4R)-2-imino-1,3-diazinan-4-yl]-2-methyl-1,4,7,10,13-pentaazacyclohexadeca-1(16),3,6,9,12-pentaen-5-yl]methyl}hexanimidic acid ChemAxon average_mass 652.718 ChemAxon mono_mass 652.351739813 ChemAxon 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])(C)N=C(O)[C@@]([H])(N)CN=C(O)[C@@]([H])(N=C1O)[C@@]1([H])CCNC(=N)N1 ChemAxon formula C25H44N14O7 ChemAxon inchi InChI=1S/C25H44N14O7/c1-11-19(41)36-15(9-32-17(40)7-12(27)3-2-5-26)21(43)37-16(10-34-25(30)46)22(44)39-18(14-4-6-31-24(29)38-14)23(45)33-8-13(28)20(42)35-11/h10-15,18H,2-9,26-28H2,1H3,(H,32,40)(H,33,45)(H,35,42)(H,36,41)(H,37,43)(H,39,44)(H3,29,31,38)(H3,30,34,46)/b16-10+/t11-,12-,13-,14+,15-,18-/m0/s1 ChemAxon inchikey FRXNXDHFQYZYNA-OJBVOROPSA-N ChemAxon polar_surface_area 377.62 ChemAxon refractivity 185.02 ChemAxon polarizability 65.07 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 21 ChemAxon donor_count 15 ChemAxon physiological_charge 4 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f72261bb7d8> 3000503 2272095