methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

C45H45N7O4 — CID 67146789

About methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (PubChem CID 67146789) has the molecular formula C45H45N7O4 and a molecular weight of 747.90 g/mol. Its IUPAC name is methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.

Molecular Properties

• Compound Name: methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
• PubChem CID: 67146789
• Molecular Formula: C45H45N7O4
• Molecular Weight: 747.90 g/mol
• Exact Mass: 747.35
• IUPAC Name: methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
• SMILES: Cc1cccc(CC(=O)N2CCC[C@H]2c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N(C)C(=O)O)[nH]5)cc4)cc3)[nH]2)c1
• InChI: InChI=1S/C45H45N7O4/c1-29-9-6-10-30(25-29)26-40(53)51-23-7-13-38(51)42-46-27-36(48-42)33-19-15-31(16-20-33)32-17-21-34(22-18-32)37-28-47-43(49-37)39-14-8-24-52(39)44(54)41(50(2)45(55)56)35-11-4-3-5-12-35/h3-6,9-12,15-22,25,27-28,38-39,41H,7-8,13-14,23-24,26H2,1-2H3,(H,46,48)(H,47,49)(H,55,56)/t38-,39-,41+/m0/s1
• InChIKey: SKARRETVQRIFIG-AQVMEVBTSA-N
• XLogP: 8.36
• TPSA: 138.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.90
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

The IUPAC name of methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (CID 67146789) is methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.

What is the SMILES notation for methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

The canonical SMILES for methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is Cc1cccc(CC(=O)N2CCC[C@H]2c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N(C)C(=O)O)[nH]5)cc4)cc3)[nH]2)c1.

What is the InChIKey of methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

The InChIKey is SKARRETVQRIFIG-AQVMEVBTSA-N. The full InChI is InChI=1S/C45H45N7O4/c1-29-9-6-10-30(25-29)26-40(53)51-23-7-13-38(51)42-46-27-36(48-42)33-19-15-31(16-20-33)32-17-21-34(22-18-32)37-28-47-43(49-37)39-14-8-24-52(39)44(54)41(50(2)45(55)56)35-11-4-3-5-12-35/h3-6,9-12,15-22,25,27-28,38-39,41H,7-8,13-14,23-24,26H2,1-2H3,(H,46,48)(H,47,49)(H,55,56)/t38-,39-,41+/m0/s1.

What are the key properties of methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid has a molecular weight of 747.90 g/mol, XLogP of 8.36, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is sourced from PubChem (CID 67146789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).