methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate

C42H40N8O4 — CID 90916039

About methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate

methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate (PubChem CID 90916039) has the molecular formula C42H40N8O4 and a molecular weight of 720.83 g/mol. Its IUPAC name is methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
• PubChem CID: 90916039
• Molecular Formula: C42H40N8O4
• Molecular Weight: 720.83 g/mol
• Exact Mass: 720.32
• IUPAC Name: methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)c5cccnc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C42H40N8O4/c1-54-42(53)48-37(31-8-3-2-4-9-31)41(52)50-23-7-12-36(50)39-45-26-34(47-39)30-19-15-28(16-20-30)27-13-17-29(18-14-27)33-25-44-38(46-33)35-11-6-22-49(35)40(51)32-10-5-21-43-24-32/h2-5,8-10,13-21,24-26,35-37H,6-7,11-12,22-23H2,1H3,(H,44,46)(H,45,47)(H,48,53)/t35-,36-,37+/m0/s1
• InChIKey: DQFPAFZQYLVUNZ-AGSXMJPOSA-N
• XLogP: 7.27
• TPSA: 149.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.83
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate (CID 90916039) is methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)c5cccnc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate?

The InChIKey is DQFPAFZQYLVUNZ-AGSXMJPOSA-N. The full InChI is InChI=1S/C42H40N8O4/c1-54-42(53)48-37(31-8-3-2-4-9-31)41(52)50-23-7-12-36(50)39-45-26-34(47-39)30-19-15-28(16-20-30)27-13-17-29(18-14-27)33-25-44-38(46-33)35-11-6-22-49(35)40(51)32-10-5-21-43-24-32/h2-5,8-10,13-21,24-26,35-37H,6-7,11-12,22-23H2,1H3,(H,44,46)(H,45,47)(H,48,53)/t35-,36-,37+/m0/s1.

What are the key properties of methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate?

methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate has a molecular weight of 720.83 g/mol, XLogP of 7.27, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 90916039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).