1.0 2016-06-03 10:01:15 UTC 2026-03-31 18:01:15 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-(hydroxymethyl)-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-(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. C25H44N14O8 668.717 668.346654433 (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 (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 [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=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 JNIIDKODPGHQSS-MCKTVZHLSA-N Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Pyrimidones Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Hydropyrimidines Organic oxides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Aromatic heteromonocyclic compound Azacycle Heteroaromatic compound Hydrocarbon derivative Hydropyrimidine Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyrimidone Aromatic heteromonocyclic compounds Detected and Not Quantified logp -1.16 ALOGPS logs -3.61 ALOGPS solubility 1.63e-01 g/l ALOGPS logp -11 ChemAxon pka_strongest_acidic 2.7 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}-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 ChemAxon average_mass 668.717 ChemAxon mono_mass 668.346654433 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])(CO)N=C(O)[C@@]([H])(N)CN=C(O)[C@@]([H])(N=C1O)[C@@]1([H])CCNC(=N)N1 ChemAxon formula C25H44N14O8 ChemAxon inchi InChI=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 ChemAxon inchikey JNIIDKODPGHQSS-MCKTVZHLSA-N ChemAxon polar_surface_area 397.85 ChemAxon refractivity 186.56 ChemAxon polarizability 65.98 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 22 ChemAxon donor_count 16 ChemAxon physiological_charge 4 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f72264714a0> 3000504 2272096