methyl N-[1-[2-[5-[4-[2-[2-[1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C38H44N8O6 — CID 77400623

About methyl N-[1-[2-[5-[4-[2-[2-[1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[4-[2-[2-[1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 77400623) has the molecular formula C38H44N8O6 and a molecular weight of 708.82 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[4-[2-[2-[1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[4-[2-[2-[1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 77400623
• Molecular Formula: C38H44N8O6
• Molecular Weight: 708.82 g/mol
• Exact Mass: 708.34
• IUPAC Name: methyl N-[1-[2-[5-[4-[2-[2-[1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: CCC(NC(=O)OC)C(=O)N1CCCC1c1ncc(-c2ccc(C#Cc3ccc4nc(C5CCCN5C(=O)C(CC)NC(=O)OC)[nH]c4c3)cc2)[nH]1
• InChI: InChI=1S/C38H44N8O6/c1-5-26(43-37(49)51-3)35(47)45-19-7-9-31(45)33-39-22-30(42-33)25-16-13-23(14-17-25)11-12-24-15-18-28-29(21-24)41-34(40-28)32-10-8-20-46(32)36(48)27(6-2)44-38(50)52-4/h13-18,21-22,26-27,31-32H,5-10,19-20H2,1-4H3,(H,39,42)(H,40,41)(H,43,49)(H,44,50)
• InChIKey: HKZFCZPPWYUUPZ-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.82
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[4-[2-[2-[1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[4-[2-[2-[1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 77400623) is methyl N-[1-[2-[5-[4-[2-[2-[1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[4-[2-[2-[1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[4-[2-[2-[1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is CCC(NC(=O)OC)C(=O)N1CCCC1c1ncc(-c2ccc(C#Cc3ccc4nc(C5CCCN5C(=O)C(CC)NC(=O)OC)[nH]c4c3)cc2)[nH]1.

What is the InChIKey of methyl N-[1-[2-[5-[4-[2-[2-[1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is HKZFCZPPWYUUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N8O6/c1-5-26(43-37(49)51-3)35(47)45-19-7-9-31(45)33-39-22-30(42-33)25-16-13-23(14-17-25)11-12-24-15-18-28-29(21-24)41-34(40-28)32-10-8-20-46(32)36(48)27(6-2)44-38(50)52-4/h13-18,21-22,26-27,31-32H,5-10,19-20H2,1-4H3,(H,39,42)(H,40,41)(H,43,49)(H,44,50).

What are the key properties of methyl N-[1-[2-[5-[4-[2-[2-[1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[4-[2-[2-[1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 708.82 g/mol, XLogP of 4.95, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[4-[2-[2-[1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 77400623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).