[(2S)-1-[(2S)-2-[5-(cyanomethyl)-4-[4-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C41H47N9O6 — CID 67348069

About [(2S)-1-[(2S)-2-[5-(cyanomethyl)-4-[4-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(2S)-2-[5-(cyanomethyl)-4-[4-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 67348069) has the molecular formula C41H47N9O6 and a molecular weight of 761.88 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-(cyanomethyl)-4-[4-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[5-(cyanomethyl)-4-[4-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 67348069
• Molecular Formula: C41H47N9O6
• Molecular Weight: 761.88 g/mol
• Exact Mass: 761.36
• IUPAC Name: [(2S)-1-[(2S)-2-[5-(cyanomethyl)-4-[4-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N1CCCC1c1nc2ccc(C#Cc3ccc(-c4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)O)C(C)C)[nH]c4CC#N)cc3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C41H47N9O6/c1-23(2)33(47-40(53)54)38(51)50-21-7-9-32(50)37-44-29(18-19-42)35(46-37)27-15-12-25(13-16-27)10-11-26-14-17-28-30(22-26)45-36(43-28)31-8-6-20-49(31)39(52)34(24(3)4)48-41(55)56-5/h12-17,22-24,31-34,47H,6-9,18,20-21H2,1-5H3,(H,43,45)(H,44,46)(H,48,55)(H,53,54)/t31?,32-,33-,34-/m0/s1
• InChIKey: NSBXVHMXKDQHRU-GSSGUZCNSA-N
• XLogP: 5.42
• TPSA: 209.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.88
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	5
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 [(2S)-1-[(2S)-2-[5-(cyanomethyl)-4-[4-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[(2S)-2-[5-(cyanomethyl)-4-[4-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 67348069) is [(2S)-1-[(2S)-2-[5-(cyanomethyl)-4-[4-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[(2S)-2-[5-(cyanomethyl)-4-[4-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[(2S)-2-[5-(cyanomethyl)-4-[4-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is COC(=O)N[C@H](C(=O)N1CCCC1c1nc2ccc(C#Cc3ccc(-c4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)O)C(C)C)[nH]c4CC#N)cc3)cc2[nH]1)C(C)C.

What is the InChIKey of [(2S)-1-[(2S)-2-[5-(cyanomethyl)-4-[4-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is NSBXVHMXKDQHRU-GSSGUZCNSA-N. The full InChI is InChI=1S/C41H47N9O6/c1-23(2)33(47-40(53)54)38(51)50-21-7-9-32(50)37-44-29(18-19-42)35(46-37)27-15-12-25(13-16-27)10-11-26-14-17-28-30(22-26)45-36(43-28)31-8-6-20-49(31)39(52)34(24(3)4)48-41(55)56-5/h12-17,22-24,31-34,47H,6-9,18,20-21H2,1-5H3,(H,43,45)(H,44,46)(H,48,55)(H,53,54)/t31?,32-,33-,34-/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-[5-(cyanomethyl)-4-[4-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[(2S)-2-[5-(cyanomethyl)-4-[4-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 761.88 g/mol, XLogP of 5.42, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[5-(cyanomethyl)-4-[4-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 67348069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).