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

C38H45N7O4 — CID 58421344

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

methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 58421344) has the molecular formula C38H45N7O4 and a molecular weight of 663.82 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-methylbutanoyl]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-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 58421344
• Molecular Formula: C38H45N7O4
• Molecular Weight: 663.82 g/mol
• Exact Mass: 663.35
• IUPAC Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: CC[C@H](C)C(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2[nH]1
• InChI: InChI=1S/C38H45N7O4/c1-6-24(4)36(46)44-19-8-10-32(44)35-40-28-18-15-26(21-29(28)41-35)12-11-25-13-16-27(17-14-25)30-22-39-34(42-30)31-9-7-20-45(31)37(47)33(23(2)3)43-38(48)49-5/h13-18,21-24,31-33H,6-10,19-20H2,1-5H3,(H,39,42)(H,40,41)(H,43,48)/t24-,31-,32-,33-/m0/s1
• InChIKey: PZTOJYQBYDTMOJ-NMYDEOLLSA-N
• XLogP: 6.11
• TPSA: 136.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.82
LogP ≤ 5	6.11
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-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-methylbutanoyl]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-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 58421344) is methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-methylbutanoyl]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-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-methylbutanoyl]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-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is CC[C@H](C)C(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2[nH]1.

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

The InChIKey is PZTOJYQBYDTMOJ-NMYDEOLLSA-N. The full InChI is InChI=1S/C38H45N7O4/c1-6-24(4)36(46)44-19-8-10-32(44)35-40-28-18-15-26(21-29(28)41-35)12-11-25-13-16-27(17-14-25)30-22-39-34(42-30)31-9-7-20-45(31)37(47)33(23(2)3)43-38(48)49-5/h13-18,21-24,31-33H,6-10,19-20H2,1-5H3,(H,39,42)(H,40,41)(H,43,48)/t24-,31-,32-,33-/m0/s1.

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

methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-methylbutanoyl]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 663.82 g/mol, XLogP of 6.11, 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-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-methylbutanoyl]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 58421344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).