methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C38H47N7O4 — CID 130400859

About methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 130400859) has the molecular formula C38H47N7O4 and a molecular weight of 665.84 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]-1H-imidazol-5-yl]phenyl]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-[4-[2-[(1S,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 130400859
• Molecular Formula: C38H47N7O4
• Molecular Weight: 665.84 g/mol
• Exact Mass: 665.37
• IUPAC Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]-1H-imidazol-5-yl]phenyl]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(-c3ccc(-c4cnc([C@H]5CCC[C@H]5C(=O)NC(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C38H47N7O4/c1-22(2)33(44-38(48)49-5)37(47)45-19-7-10-32(45)35-40-21-31(43-35)27-17-13-25(14-18-27)24-11-15-26(16-12-24)30-20-39-34(42-30)28-8-6-9-29(28)36(46)41-23(3)4/h11-18,20-23,28-29,32-33H,6-10,19H2,1-5H3,(H,39,42)(H,40,43)(H,41,46)(H,44,48)/t28-,29+,32-,33-/m0/s1
• InChIKey: UIGDEQXKICQYLC-XLWGAEFPSA-N
• XLogP: 6.59
• TPSA: 145.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.84
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]-1H-imidazol-5-yl]phenyl]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-[4-[2-[(1S,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 130400859) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]-1H-imidazol-5-yl]phenyl]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-[4-[2-[(1S,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]-1H-imidazol-5-yl]phenyl]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-[4-[2-[(1S,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]-1H-imidazol-5-yl]phenyl]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(-c3ccc(-c4cnc([C@H]5CCC[C@H]5C(=O)NC(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is UIGDEQXKICQYLC-XLWGAEFPSA-N. The full InChI is InChI=1S/C38H47N7O4/c1-22(2)33(44-38(48)49-5)37(47)45-19-7-10-32(45)35-40-21-31(43-35)27-17-13-25(14-18-27)24-11-15-26(16-12-24)30-20-39-34(42-30)28-8-6-9-29(28)36(46)41-23(3)4/h11-18,20-23,28-29,32-33H,6-10,19H2,1-5H3,(H,39,42)(H,40,43)(H,41,46)(H,44,48)/t28-,29+,32-,33-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 665.84 g/mol, XLogP of 6.59, 10 rotatable bonds, 4 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-[4-[2-[(1S,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 130400859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).