3-[(5S,8S,11S)-16-[[2-[5-[(3aS,5S,6aR)-2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]pentanoylamino]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

C36H51N9O12S — CID 101025889

About 3-[(5S,8S,11S)-16-[[2-[5-[(3aS,5S,6aR)-2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]pentanoylamino]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-[(5S,8S,11S)-16-[[2-[5-[(3aS,5S,6aR)-2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]pentanoylamino]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 (PubChem CID 101025889) has the molecular formula C36H51N9O12S and a molecular weight of 833.92 g/mol. Its IUPAC name is 3-[(5S,8S,11S)-16-[[2-[5-[(3aS,5S,6aR)-2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]pentanoylamino]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.

Molecular Properties

• Compound Name: 3-[(5S,8S,11S)-16-[[2-[5-[(3aS,5S,6aR)-2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]pentanoylamino]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
• PubChem CID: 101025889
• Molecular Formula: C36H51N9O12S
• Molecular Weight: 833.92 g/mol
• Exact Mass: 833.34
• IUPAC Name: 3-[(5S,8S,11S)-16-[[2-[5-[(3aS,5S,6aR)-2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]pentanoylamino]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
• SMILES: NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NC(=O)CNC(=O)CCCC[C@H]3C[C@H]4NC(=O)N[C@H]4S3)ccc2OCC[C@@H](C(=O)NCC(=O)O)NC1=O
• InChI: InChI=1S/C36H51N9O12S/c37-13-4-3-6-22-33(54)43-24(32(53)39-18-30(50)51)12-14-57-26-10-8-19(15-21(26)31(52)41-23(34(55)42-22)9-11-29(48)49)40-28(47)17-38-27(46)7-2-1-5-20-16-25-35(58-20)45-36(56)44-25/h8,10,15,20,22-25,35H,1-7,9,11-14,16-18,37H2,(H,38,46)(H,39,53)(H,40,47)(H,41,52)(H,42,55)(H,43,54)(H,48,49)(H,50,51)(H2,44,45,56)/t20-,22-,23-,24-,25+,35-/m0/s1
• InChIKey: ODKBJSVZEVTAQI-SNYMKONISA-N
• XLogP: -1.14
• TPSA: 325.58 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.92
LogP ≤ 5	-1.14
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(5S,8S,11S)-16-[[2-[5-[(3aS,5S,6aR)-2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]pentanoylamino]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?

The IUPAC name of 3-[(5S,8S,11S)-16-[[2-[5-[(3aS,5S,6aR)-2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]pentanoylamino]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 (CID 101025889) is 3-[(5S,8S,11S)-16-[[2-[5-[(3aS,5S,6aR)-2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]pentanoylamino]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.

What is the SMILES notation for 3-[(5S,8S,11S)-16-[[2-[5-[(3aS,5S,6aR)-2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]pentanoylamino]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?

The canonical SMILES for 3-[(5S,8S,11S)-16-[[2-[5-[(3aS,5S,6aR)-2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]pentanoylamino]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 is NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NC(=O)CNC(=O)CCCC[C@H]3C[C@H]4NC(=O)N[C@H]4S3)ccc2OCC[C@@H](C(=O)NCC(=O)O)NC1=O.

What is the InChIKey of 3-[(5S,8S,11S)-16-[[2-[5-[(3aS,5S,6aR)-2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]pentanoylamino]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?

The InChIKey is ODKBJSVZEVTAQI-SNYMKONISA-N. The full InChI is InChI=1S/C36H51N9O12S/c37-13-4-3-6-22-33(54)43-24(32(53)39-18-30(50)51)12-14-57-26-10-8-19(15-21(26)31(52)41-23(34(55)42-22)9-11-29(48)49)40-28(47)17-38-27(46)7-2-1-5-20-16-25-35(58-20)45-36(56)44-25/h8,10,15,20,22-25,35H,1-7,9,11-14,16-18,37H2,(H,38,46)(H,39,53)(H,40,47)(H,41,52)(H,42,55)(H,43,54)(H,48,49)(H,50,51)(H2,44,45,56)/t20-,22-,23-,24-,25+,35-/m0/s1.

What are the key properties of 3-[(5S,8S,11S)-16-[[2-[5-[(3aS,5S,6aR)-2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]pentanoylamino]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-[(5S,8S,11S)-16-[[2-[5-[(3aS,5S,6aR)-2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]pentanoylamino]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 has a molecular weight of 833.92 g/mol, XLogP of -1.14, 18 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5S,8S,11S)-16-[[2-[5-[(3aS,5S,6aR)-2-oxo-1,3,3a,5,6,6a-hexahydrothieno[2,3-d]imidazol-5-yl]pentanoylamino]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 is sourced from PubChem (CID 101025889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).