methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-chlorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C44H42ClN7O4 — CID 90986156

About methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-chlorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-chlorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 90986156) has the molecular formula C44H42ClN7O4 and a molecular weight of 768.32 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-chlorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-chlorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 90986156
• Molecular Formula: C44H42ClN7O4
• Molecular Weight: 768.32 g/mol
• Exact Mass: 767.30
• IUPAC Name: methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-chlorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)Cc5ccccc5Cl)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C44H42ClN7O4/c1-56-44(55)50-40(32-9-3-2-4-10-32)43(54)52-24-8-14-38(52)42-47-27-36(49-42)31-21-17-29(18-22-31)28-15-19-30(20-16-28)35-26-46-41(48-35)37-13-7-23-51(37)39(53)25-33-11-5-6-12-34(33)45/h2-6,9-12,15-22,26-27,37-38,40H,7-8,13-14,23-25H2,1H3,(H,46,48)(H,47,49)(H,50,55)/t37-,38-,40+/m0/s1
• InChIKey: WSXXZUGRRPDZLV-QWLNCYMBSA-N
• XLogP: 8.45
• TPSA: 136.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.32
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-chlorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-chlorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 90986156) is methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-chlorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-chlorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-chlorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)Cc5ccccc5Cl)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-chlorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is WSXXZUGRRPDZLV-QWLNCYMBSA-N. The full InChI is InChI=1S/C44H42ClN7O4/c1-56-44(55)50-40(32-9-3-2-4-10-32)43(54)52-24-8-14-38(52)42-47-27-36(49-42)31-21-17-29(18-22-31)28-15-19-30(20-16-28)35-26-46-41(48-35)37-13-7-23-51(37)39(53)25-33-11-5-6-12-34(33)45/h2-6,9-12,15-22,26-27,37-38,40H,7-8,13-14,23-25H2,1H3,(H,46,48)(H,47,49)(H,50,55)/t37-,38-,40+/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-chlorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-chlorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 768.32 g/mol, XLogP of 8.45, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-chlorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 90986156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).