methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C42H45N7O4 — CID 58421403

About methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 58421403) has the molecular formula C42H45N7O4 and a molecular weight of 711.87 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 58421403
• Molecular Formula: C42H45N7O4
• Molecular Weight: 711.87 g/mol
• Exact Mass: 711.35
• IUPAC Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](C)c5ccccc5)[nH]c4c3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C42H45N7O4/c1-26(2)37(47-42(52)53-4)41(51)49-23-8-12-35(49)38-43-25-34(46-38)31-19-16-28(17-20-31)14-15-29-18-21-32-33(24-29)45-39(44-32)36-13-9-22-48(36)40(50)27(3)30-10-6-5-7-11-30/h5-7,10-11,16-21,24-27,35-37H,8-9,12-13,22-23H2,1-4H3,(H,43,46)(H,44,45)(H,47,52)/t27-,35-,36-,37-/m0/s1
• InChIKey: QVNNQVODTQRRBC-FNCRCOLBSA-N
• XLogP: 6.86
• TPSA: 136.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.87
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 58421403) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](C)c5ccccc5)[nH]c4c3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is QVNNQVODTQRRBC-FNCRCOLBSA-N. The full InChI is InChI=1S/C42H45N7O4/c1-26(2)37(47-42(52)53-4)41(51)49-23-8-12-35(49)38-43-25-34(46-38)31-19-16-28(17-20-31)14-15-29-18-21-32-33(24-29)45-39(44-32)36-13-9-22-48(36)40(50)27(3)30-10-6-5-7-11-30/h5-7,10-11,16-21,24-27,35-37H,8-9,12-13,22-23H2,1-4H3,(H,43,46)(H,44,45)(H,47,52)/t27-,35-,36-,37-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 711.87 g/mol, XLogP of 6.86, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 58421403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).