methyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C41H50N8O7 — CID 129068141

About methyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 129068141) has the molecular formula C41H50N8O7 and a molecular weight of 766.90 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 129068141
• Molecular Formula: C41H50N8O7
• Molecular Weight: 766.90 g/mol
• Exact Mass: 766.38
• IUPAC Name: methyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1c1nc2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)(C)C)[nH]4)cc3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C41H50N8O7/c1-23(2)33(46-39(53)55-6)37(51)49-22-27(50)20-32(49)36-43-28-17-14-25(19-29(28)44-36)11-10-24-12-15-26(16-13-24)30-21-42-35(45-30)31-9-8-18-48(31)38(52)34(41(3,4)5)47-40(54)56-7/h12-17,19,21,23,27,31-34,50H,8-9,18,20,22H2,1-7H3,(H,42,45)(H,43,44)(H,46,53)(H,47,54)/t27-,31+,32+,33+,34-/m1/s1
• InChIKey: ZDCCUSOIQSQKEL-KIQQJOBPSA-N
• XLogP: 4.80
• TPSA: 194.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	766.90
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 129068141) is methyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1c1nc2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)(C)C)[nH]4)cc3)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ZDCCUSOIQSQKEL-KIQQJOBPSA-N. The full InChI is InChI=1S/C41H50N8O7/c1-23(2)33(46-39(53)55-6)37(51)49-22-27(50)20-32(49)36-43-28-17-14-25(19-29(28)44-36)11-10-24-12-15-26(16-13-24)30-21-42-35(45-30)31-9-8-18-48(31)38(52)34(41(3,4)5)47-40(54)56-7/h12-17,19,21,23,27,31-34,50H,8-9,18,20,22H2,1-7H3,(H,42,45)(H,43,44)(H,46,53)(H,47,54)/t27-,31+,32+,33+,34-/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 766.90 g/mol, XLogP of 4.80, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129068141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).