(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]hexanoic acid

C40H44N6O7S — CID 57022095

About (2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]hexanoic acid

(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]hexanoic acid (PubChem CID 57022095) has the molecular formula C40H44N6O7S and a molecular weight of 752.89 g/mol. Its IUPAC name is (2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]hexanoic acid
• PubChem CID: 57022095
• Molecular Formula: C40H44N6O7S
• Molecular Weight: 752.89 g/mol
• Exact Mass: 752.30
• IUPAC Name: (2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]hexanoic acid
• SMILES: C=CCOC(=O)c1ccc(-c2nn(-c3ccc(C(=O)NCCCC[C@H](NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)C(=O)O)cc3)c3ccccc23)cc1
• InChI: InChI=1S/C40H44N6O7S/c1-2-23-53-39(51)27-16-14-25(15-17-27)35-29-9-3-4-11-32(29)46(45-35)28-20-18-26(19-21-28)37(48)41-22-8-7-10-30(38(49)50)42-34(47)13-6-5-12-33-36-31(24-54-33)43-40(52)44-36/h2-4,9,11,14-21,30-31,33,36H,1,5-8,10,12-13,22-24H2,(H,41,48)(H,42,47)(H,49,50)(H2,43,44,52)/t30-,31-,33-,36-/m0/s1
• InChIKey: WCQJICUJCSBEDH-GRXJXYEPSA-N
• XLogP: 5.23
• TPSA: 180.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.89
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]hexanoic acid?

The IUPAC name of (2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]hexanoic acid (CID 57022095) is (2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]hexanoic acid is C=CCOC(=O)c1ccc(-c2nn(-c3ccc(C(=O)NCCCC[C@H](NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)C(=O)O)cc3)c3ccccc23)cc1.

What is the InChIKey of (2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]hexanoic acid?

The InChIKey is WCQJICUJCSBEDH-GRXJXYEPSA-N. The full InChI is InChI=1S/C40H44N6O7S/c1-2-23-53-39(51)27-16-14-25(15-17-27)35-29-9-3-4-11-32(29)46(45-35)28-20-18-26(19-21-28)37(48)41-22-8-7-10-30(38(49)50)42-34(47)13-6-5-12-33-36-31(24-54-33)43-40(52)44-36/h2-4,9,11,14-21,30-31,33,36H,1,5-8,10,12-13,22-24H2,(H,41,48)(H,42,47)(H,49,50)(H2,43,44,52)/t30-,31-,33-,36-/m0/s1.

What are the key properties of (2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]hexanoic acid?

(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]hexanoic acid has a molecular weight of 752.89 g/mol, XLogP of 5.23, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoyl]amino]hexanoic acid is sourced from PubChem (CID 57022095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).