(2R)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[2-oxo-2-[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]phenyl]ethyl]hexanoic acid

C41H45N5O7S — CID 59951193

About (2R)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[2-oxo-2-[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]phenyl]ethyl]hexanoic acid

(2R)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[2-oxo-2-[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]phenyl]ethyl]hexanoic acid (PubChem CID 59951193) has the molecular formula C41H45N5O7S and a molecular weight of 751.91 g/mol. Its IUPAC name is (2R)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[2-oxo-2-[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]phenyl]ethyl]hexanoic acid.

Molecular Properties

• Compound Name: (2R)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[2-oxo-2-[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]phenyl]ethyl]hexanoic acid
• PubChem CID: 59951193
• Molecular Formula: C41H45N5O7S
• Molecular Weight: 751.91 g/mol
• Exact Mass: 751.30
• IUPAC Name: (2R)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[2-oxo-2-[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]phenyl]ethyl]hexanoic acid
• SMILES: C=CCOC(=O)c1ccc(-c2nn(-c3ccc(C(=O)C[C@@H](CCCCNC(=O)CCCCC4SCC5NC(=O)NC54)C(=O)O)cc3)c3ccccc23)cc1
• InChI: InChI=1S/C41H45N5O7S/c1-2-23-53-40(51)28-16-14-27(15-17-28)37-31-10-3-4-11-33(31)46(45-37)30-20-18-26(19-21-30)34(47)24-29(39(49)50)9-7-8-22-42-36(48)13-6-5-12-35-38-32(25-54-35)43-41(52)44-38/h2-4,10-11,14-21,29,32,35,38H,1,5-9,12-13,22-25H2,(H,42,48)(H,49,50)(H2,43,44,52)/t29-,32?,35?,38?/m1/s1
• InChIKey: ZTXWFRVZGYPOSO-ZLGOTKINSA-N
• XLogP: 6.32
• TPSA: 168.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.91
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	4
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 (2R)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[2-oxo-2-[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]phenyl]ethyl]hexanoic acid?

The IUPAC name of (2R)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[2-oxo-2-[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]phenyl]ethyl]hexanoic acid (CID 59951193) is (2R)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[2-oxo-2-[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]phenyl]ethyl]hexanoic acid.

What is the SMILES notation for (2R)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[2-oxo-2-[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]phenyl]ethyl]hexanoic acid?

The canonical SMILES for (2R)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[2-oxo-2-[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]phenyl]ethyl]hexanoic acid is C=CCOC(=O)c1ccc(-c2nn(-c3ccc(C(=O)C[C@@H](CCCCNC(=O)CCCCC4SCC5NC(=O)NC54)C(=O)O)cc3)c3ccccc23)cc1.

What is the InChIKey of (2R)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[2-oxo-2-[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]phenyl]ethyl]hexanoic acid?

The InChIKey is ZTXWFRVZGYPOSO-ZLGOTKINSA-N. The full InChI is InChI=1S/C41H45N5O7S/c1-2-23-53-40(51)28-16-14-27(15-17-28)37-31-10-3-4-11-33(31)46(45-37)30-20-18-26(19-21-30)34(47)24-29(39(49)50)9-7-8-22-42-36(48)13-6-5-12-35-38-32(25-54-35)43-41(52)44-38/h2-4,10-11,14-21,29,32,35,38H,1,5-9,12-13,22-25H2,(H,42,48)(H,49,50)(H2,43,44,52)/t29-,32?,35?,38?/m1/s1.

What are the key properties of (2R)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[2-oxo-2-[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]phenyl]ethyl]hexanoic acid?

(2R)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[2-oxo-2-[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]phenyl]ethyl]hexanoic acid has a molecular weight of 751.91 g/mol, XLogP of 6.32, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]-2-[2-oxo-2-[4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]phenyl]ethyl]hexanoic acid is sourced from PubChem (CID 59951193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).