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

C42H46N6O4 — CID 161250088

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

methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-[2-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate (PubChem CID 161250088) has the molecular formula C42H46N6O4 and a molecular weight of 698.87 g/mol. Its IUPAC name is methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-[2-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-[2-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
• PubChem CID: 161250088
• Molecular Formula: C42H46N6O4
• Molecular Weight: 698.87 g/mol
• Exact Mass: 698.36
• IUPAC Name: methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-[2-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(CCc3cnc([C@@H]4CCCN4C(=O)[C@H](C)c4ccccc4)[nH]3)cc2)C1)c1ccccc1
• InChI: InChI=1S/C42H46N6O4/c1-28(30-11-5-3-6-12-30)40(49)48-24-10-16-37(48)39-44-27-34(45-39)22-19-29-17-20-31(21-18-29)33-25-35(43-26-33)36-15-9-23-47(36)41(50)38(46-42(51)52-2)32-13-7-4-8-14-32/h3-8,11-14,17-18,20-21,26-28,36-38H,9-10,15-16,19,22-25H2,1-2H3,(H,44,45)(H,46,51)/t28-,36+,37+,38-/m1/s1
• InChIKey: VBDPFLNKAOWLGJ-ZZEFGTIFSA-N
• XLogP: 6.94
• TPSA: 119.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.87
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-[2-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate (CID 161250088) is methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-[2-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate.

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

The canonical SMILES for methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-[2-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(CCc3cnc([C@@H]4CCCN4C(=O)[C@H](C)c4ccccc4)[nH]3)cc2)C1)c1ccccc1.

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

The InChIKey is VBDPFLNKAOWLGJ-ZZEFGTIFSA-N. The full InChI is InChI=1S/C42H46N6O4/c1-28(30-11-5-3-6-12-30)40(49)48-24-10-16-37(48)39-44-27-34(45-39)22-19-29-17-20-31(21-18-29)33-25-35(43-26-33)36-15-9-23-47(36)41(50)38(46-42(51)52-2)32-13-7-4-8-14-32/h3-8,11-14,17-18,20-21,26-28,36-38H,9-10,15-16,19,22-25H2,1-2H3,(H,44,45)(H,46,51)/t28-,36+,37+,38-/m1/s1.

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

methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-[2-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate has a molecular weight of 698.87 g/mol, XLogP of 6.94, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-[2-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 161250088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).