2-[7-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl-(1H-benzimidazol-2-ylmethyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

C42H50N8O6S — CID 54237823

About 2-[7-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl-(1H-benzimidazol-2-ylmethyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

2-[7-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl-(1H-benzimidazol-2-ylmethyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 54237823) has the molecular formula C42H50N8O6S and a molecular weight of 794.98 g/mol. Its IUPAC name is 2-[7-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl-(1H-benzimidazol-2-ylmethyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl-(1H-benzimidazol-2-ylmethyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
• PubChem CID: 54237823
• Molecular Formula: C42H50N8O6S
• Molecular Weight: 794.98 g/mol
• Exact Mass: 794.36
• IUPAC Name: 2-[7-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl-(1H-benzimidazol-2-ylmethyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
• SMILES: O=C(O)CC1Nc2ccc(C(=O)N(CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)Cc3nc4ccccc4[nH]3)cc2CN(CCc2ccccc2)C1=O
• InChI: InChI=1S/C42H50N8O6S/c51-37(15-7-6-14-35-39-34(26-57-35)47-42(56)48-39)43-19-8-9-20-49(25-36-45-31-12-4-5-13-32(31)46-36)40(54)28-16-17-30-29(22-28)24-50(21-18-27-10-2-1-3-11-27)41(55)33(44-30)23-38(52)53/h1-5,10-13,16-17,22,33-35,39,44H,6-9,14-15,18-21,23-26H2,(H,43,51)(H,45,46)(H,52,53)(H2,47,48,56)/t33?,34-,35-,39-/m0/s1
• InChIKey: QNVFJORVKAMVED-ARJDEQRQSA-N
• XLogP: 4.67
• TPSA: 188.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.98
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl-(1H-benzimidazol-2-ylmethyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?

The IUPAC name of 2-[7-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl-(1H-benzimidazol-2-ylmethyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (CID 54237823) is 2-[7-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl-(1H-benzimidazol-2-ylmethyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.

What is the SMILES notation for 2-[7-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl-(1H-benzimidazol-2-ylmethyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?

The canonical SMILES for 2-[7-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl-(1H-benzimidazol-2-ylmethyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is O=C(O)CC1Nc2ccc(C(=O)N(CCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)Cc3nc4ccccc4[nH]3)cc2CN(CCc2ccccc2)C1=O.

What is the InChIKey of 2-[7-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl-(1H-benzimidazol-2-ylmethyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?

The InChIKey is QNVFJORVKAMVED-ARJDEQRQSA-N. The full InChI is InChI=1S/C42H50N8O6S/c51-37(15-7-6-14-35-39-34(26-57-35)47-42(56)48-39)43-19-8-9-20-49(25-36-45-31-12-4-5-13-32(31)46-36)40(54)28-16-17-30-29(22-28)24-50(21-18-27-10-2-1-3-11-27)41(55)33(44-30)23-38(52)53/h1-5,10-13,16-17,22,33-35,39,44H,6-9,14-15,18-21,23-26H2,(H,43,51)(H,45,46)(H,52,53)(H2,47,48,56)/t33?,34-,35-,39-/m0/s1.

What are the key properties of 2-[7-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl-(1H-benzimidazol-2-ylmethyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?

2-[7-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl-(1H-benzimidazol-2-ylmethyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 794.98 g/mol, XLogP of 4.67, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl-(1H-benzimidazol-2-ylmethyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 54237823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).