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

C45H44N6O4 — CID 58490562

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

methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate (PubChem CID 58490562) has the molecular formula C45H44N6O4 and a molecular weight of 732.89 g/mol. Its IUPAC name is methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]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-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
• PubChem CID: 58490562
• Molecular Formula: C45H44N6O4
• Molecular Weight: 732.89 g/mol
• Exact Mass: 732.34
• IUPAC Name: methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]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(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)Cc5ccccc5)[nH]4)cc3)cc2)C1)c1ccccc1
• InChI: InChI=1S/C45H44N6O4/c1-55-45(54)49-42(35-12-6-3-7-13-35)44(53)51-25-8-14-39(51)37-27-36(28-46-37)33-18-16-31(17-19-33)32-20-22-34(23-21-32)38-29-47-43(48-38)40-15-9-24-50(40)41(52)26-30-10-4-2-5-11-30/h2-7,10-13,16-23,28-29,39-40,42H,8-9,14-15,24-27H2,1H3,(H,47,48)(H,49,54)/t39-,40-,42+/m0/s1
• InChIKey: QQSPRAPADYBFAE-CBULZRFXSA-N
• XLogP: 7.92
• TPSA: 119.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.89
LogP ≤ 5	7.92
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-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]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-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate (CID 58490562) is methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]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-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]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-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]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(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)Cc5ccccc5)[nH]4)cc3)cc2)C1)c1ccccc1.

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

The InChIKey is QQSPRAPADYBFAE-CBULZRFXSA-N. The full InChI is InChI=1S/C45H44N6O4/c1-55-45(54)49-42(35-12-6-3-7-13-35)44(53)51-25-8-14-39(51)37-27-36(28-46-37)33-18-16-31(17-19-33)32-20-22-34(23-21-32)38-29-47-43(48-38)40-15-9-24-50(40)41(52)26-30-10-4-2-5-11-30/h2-7,10-13,16-23,28-29,39-40,42H,8-9,14-15,24-27H2,1H3,(H,47,48)(H,49,54)/t39-,40-,42+/m0/s1.

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

methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate has a molecular weight of 732.89 g/mol, XLogP of 7.92, 10 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-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 58490562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).