3-[(8S,11S)-16-[[2-[4-[(3aS,6aR)-2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]butanoylamino]acetyl]amino]-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid;3-[(8S,11S)-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid

C59H81N15O23S — CID 160655536

About 3-[(8S,11S)-16-[[2-[4-[(3aS,6aR)-2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]butanoylamino]acetyl]amino]-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid;3-[(8S,11S)-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid

3-[(8S,11S)-16-[[2-[4-[(3aS,6aR)-2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]butanoylamino]acetyl]amino]-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid;3-[(8S,11S)-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid (PubChem CID 160655536) has the molecular formula C59H81N15O23S and a molecular weight of 1400.45 g/mol. Its IUPAC name is 3-[(8S,11S)-16-[[2-[4-[(3aS,6aR)-2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]butanoylamino]acetyl]amino]-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid;3-[(8S,11S)-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(8S,11S)-16-[[2-[4-[(3aS,6aR)-2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]butanoylamino]acetyl]amino]-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid;3-[(8S,11S)-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid
• PubChem CID: 160655536
• Molecular Formula: C59H81N15O23S
• Molecular Weight: 1400.45 g/mol
• Exact Mass: 1399.54
• IUPAC Name: 3-[(8S,11S)-16-[[2-[4-[(3aS,6aR)-2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]butanoylamino]acetyl]amino]-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid;3-[(8S,11S)-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid
• SMILES: NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NC(=O)CNC(=O)CCCC3C[C@H]4NC(=O)N[C@H]4S3)ccc2OCCC(C(=O)NCC(=O)O)NC1=O.NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])ccc2OCCC(C(=O)NCC(=O)O)NC1=O
• InChI: InChI=1S/C35H49N9O12S.C24H32N6O11/c36-12-2-1-5-21-32(53)42-23(31(52)38-17-29(49)50)11-13-56-25-9-7-18(14-20(25)30(51)40-22(33(54)41-21)8-10-28(47)48)39-27(46)16-37-26(45)6-3-4-19-15-24-34(57-19)44-35(55)43-24;25-9-2-1-3-15-23(37)29-17(22(36)26-12-20(33)34)8-10-41-18-6-4-13(30(39)40)11-14(18)21(35)27-16(24(38)28-15)5-7-19(31)32/h7,9,14,19,21-24,34H,1-6,8,10-13,15-17,36H2,(H,37,45)(H,38,52)(H,39,46)(H,40,51)(H,41,54)(H,42,53)(H,47,48)(H,49,50)(H2,43,44,55);4,6,11,15-17H,1-3,5,7-10,12,25H2,(H,26,36)(H,27,35)(H,28,38)(H,29,37)(H,31,32)(H,33,34)/t19?,21-,22-,23?,24+,34-;15-,16-,17?/m00/s1
• InChIKey: RKZKRHMWYKTBFY-ZQOAWOBGSA-N
• XLogP: -2.89
• TPSA: 594.97 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1400.45
LogP ≤ 5	-2.89
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(8S,11S)-16-[[2-[4-[(3aS,6aR)-2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]butanoylamino]acetyl]amino]-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid;3-[(8S,11S)-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid?

The IUPAC name of 3-[(8S,11S)-16-[[2-[4-[(3aS,6aR)-2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]butanoylamino]acetyl]amino]-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid;3-[(8S,11S)-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid (CID 160655536) is 3-[(8S,11S)-16-[[2-[4-[(3aS,6aR)-2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]butanoylamino]acetyl]amino]-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid;3-[(8S,11S)-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid.

What is the SMILES notation for 3-[(8S,11S)-16-[[2-[4-[(3aS,6aR)-2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]butanoylamino]acetyl]amino]-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid;3-[(8S,11S)-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid?

The canonical SMILES for 3-[(8S,11S)-16-[[2-[4-[(3aS,6aR)-2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]butanoylamino]acetyl]amino]-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid;3-[(8S,11S)-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid is NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NC(=O)CNC(=O)CCCC3C[C@H]4NC(=O)N[C@H]4S3)ccc2OCCC(C(=O)NCC(=O)O)NC1=O.NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])ccc2OCCC(C(=O)NCC(=O)O)NC1=O.

What is the InChIKey of 3-[(8S,11S)-16-[[2-[4-[(3aS,6aR)-2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]butanoylamino]acetyl]amino]-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid;3-[(8S,11S)-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid?

The InChIKey is RKZKRHMWYKTBFY-ZQOAWOBGSA-N. The full InChI is InChI=1S/C35H49N9O12S.C24H32N6O11/c36-12-2-1-5-21-32(53)42-23(31(52)38-17-29(49)50)11-13-56-25-9-7-18(14-20(25)30(51)40-22(33(54)41-21)8-10-28(47)48)39-27(46)16-37-26(45)6-3-4-19-15-24-34(57-19)44-35(55)43-24;25-9-2-1-3-15-23(37)29-17(22(36)26-12-20(33)34)8-10-41-18-6-4-13(30(39)40)11-14(18)21(35)27-16(24(38)28-15)5-7-19(31)32/h7,9,14,19,21-24,34H,1-6,8,10-13,15-17,36H2,(H,37,45)(H,38,52)(H,39,46)(H,40,51)(H,41,54)(H,42,53)(H,47,48)(H,49,50)(H2,43,44,55);4,6,11,15-17H,1-3,5,7-10,12,25H2,(H,26,36)(H,27,35)(H,28,38)(H,29,37)(H,31,32)(H,33,34)/t19?,21-,22-,23?,24+,34-;15-,16-,17?/m00/s1.

What are the key properties of 3-[(8S,11S)-16-[[2-[4-[(3aS,6aR)-2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]butanoylamino]acetyl]amino]-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid;3-[(8S,11S)-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid?

3-[(8S,11S)-16-[[2-[4-[(3aS,6aR)-2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]butanoylamino]acetyl]amino]-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid;3-[(8S,11S)-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid has a molecular weight of 1400.45 g/mol, XLogP of -2.89, 28 rotatable bonds, 18 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(8S,11S)-16-[[2-[4-[(3aS,6aR)-2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]butanoylamino]acetyl]amino]-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid;3-[(8S,11S)-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid is sourced from PubChem (CID 160655536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).