methyl N-[(1S,2S)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(1S,2S)-2-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate

C42H48N8O6 — CID 70649528

About methyl N-[(1S,2S)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(1S,2S)-2-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate

methyl N-[(1S,2S)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(1S,2S)-2-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate (PubChem CID 70649528) has the molecular formula C42H48N8O6 and a molecular weight of 760.90 g/mol. Its IUPAC name is methyl N-[(1S,2S)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(1S,2S)-2-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S,2S)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(1S,2S)-2-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate
• PubChem CID: 70649528
• Molecular Formula: C42H48N8O6
• Molecular Weight: 760.90 g/mol
• Exact Mass: 760.37
• IUPAC Name: methyl N-[(1S,2S)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(1S,2S)-2-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate
• SMILES: COC(=O)N[C@H]1CCC[C@@H]1C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)[C@H]5CCC[C@@H]5NC(=O)OC)[nH]c4c3)cc2)[nH]1
• InChI: InChI=1S/C42H48N8O6/c1-55-41(53)47-30-9-3-7-28(30)39(51)49-21-5-11-35(49)37-43-24-34(46-37)27-18-15-25(16-19-27)13-14-26-17-20-32-33(23-26)45-38(44-32)36-12-6-22-50(36)40(52)29-8-4-10-31(29)48-42(54)56-2/h15-20,23-24,28-31,35-36H,3-12,21-22H2,1-2H3,(H,43,46)(H,44,45)(H,47,53)(H,48,54)/t28-,29-,30-,31-,35-,36-/m0/s1
• InChIKey: DQONKRPOQHJNTG-ACUVDBNUSA-N
• XLogP: 5.73
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.90
LogP ≤ 5	5.73
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-[(1S,2S)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(1S,2S)-2-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate?

The IUPAC name of methyl N-[(1S,2S)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(1S,2S)-2-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate (CID 70649528) is methyl N-[(1S,2S)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(1S,2S)-2-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate.

What is the SMILES notation for methyl N-[(1S,2S)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(1S,2S)-2-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate?

The canonical SMILES for methyl N-[(1S,2S)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(1S,2S)-2-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate is COC(=O)N[C@H]1CCC[C@@H]1C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)[C@H]5CCC[C@@H]5NC(=O)OC)[nH]c4c3)cc2)[nH]1.

What is the InChIKey of methyl N-[(1S,2S)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(1S,2S)-2-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate?

The InChIKey is DQONKRPOQHJNTG-ACUVDBNUSA-N. The full InChI is InChI=1S/C42H48N8O6/c1-55-41(53)47-30-9-3-7-28(30)39(51)49-21-5-11-35(49)37-43-24-34(46-37)27-18-15-25(16-19-27)13-14-26-17-20-32-33(23-26)45-38(44-32)36-12-6-22-50(36)40(52)29-8-4-10-31(29)48-42(54)56-2/h15-20,23-24,28-31,35-36H,3-12,21-22H2,1-2H3,(H,43,46)(H,44,45)(H,47,53)(H,48,54)/t28-,29-,30-,31-,35-,36-/m0/s1.

What are the key properties of methyl N-[(1S,2S)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(1S,2S)-2-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate?

methyl N-[(1S,2S)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(1S,2S)-2-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate has a molecular weight of 760.90 g/mol, XLogP of 5.73, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S,2S)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(1S,2S)-2-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate is sourced from PubChem (CID 70649528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).