(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-[(3,4-dichlorobenzoyl)amino]acetyl]pyrrolidine-2-carboxamide

C28H32Cl3N3O3 — CID 53361924

About (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-[(3,4-dichlorobenzoyl)amino]acetyl]pyrrolidine-2-carboxamide

(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-[(3,4-dichlorobenzoyl)amino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 53361924) has the molecular formula C28H32Cl3N3O3 and a molecular weight of 564.94 g/mol. Its IUPAC name is (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-[(3,4-dichlorobenzoyl)amino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-[(3,4-dichlorobenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 53361924
• Molecular Formula: C28H32Cl3N3O3
• Molecular Weight: 564.94 g/mol
• Exact Mass: 563.15
• IUPAC Name: (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-[(3,4-dichlorobenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
• SMILES: O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)C1CCCCC1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C28H32Cl3N3O3/c29-21-10-5-4-7-18(21)14-15-32-27(36)24-11-6-16-34(24)28(37)25(19-8-2-1-3-9-19)33-26(35)20-12-13-22(30)23(31)17-20/h4-5,7,10,12-13,17,19,24-25H,1-3,6,8-9,11,14-16H2,(H,32,36)(H,33,35)/t24-,25-/m0/s1
• InChIKey: UMGTWNCJPWQWSS-DQEYMECFSA-N
• XLogP: 5.68
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.94
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-[(3,4-dichlorobenzoyl)amino]acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-[(3,4-dichlorobenzoyl)amino]acetyl]pyrrolidine-2-carboxamide (CID 53361924) is (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-[(3,4-dichlorobenzoyl)amino]acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-[(3,4-dichlorobenzoyl)amino]acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-[(3,4-dichlorobenzoyl)amino]acetyl]pyrrolidine-2-carboxamide is O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)C1CCCCC1)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-[(3,4-dichlorobenzoyl)amino]acetyl]pyrrolidine-2-carboxamide?

The InChIKey is UMGTWNCJPWQWSS-DQEYMECFSA-N. The full InChI is InChI=1S/C28H32Cl3N3O3/c29-21-10-5-4-7-18(21)14-15-32-27(36)24-11-6-16-34(24)28(37)25(19-8-2-1-3-9-19)33-26(35)20-12-13-22(30)23(31)17-20/h4-5,7,10,12-13,17,19,24-25H,1-3,6,8-9,11,14-16H2,(H,32,36)(H,33,35)/t24-,25-/m0/s1.

What are the key properties of (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-[(3,4-dichlorobenzoyl)amino]acetyl]pyrrolidine-2-carboxamide?

(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-[(3,4-dichlorobenzoyl)amino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 564.94 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-[(3,4-dichlorobenzoyl)amino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 53361924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).