3-cyclohexyl-N-[(2S,3S)-4-[cyclohexylcarbamoyl(ethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide

C36H50N4O4 — CID 69358292

About 3-cyclohexyl-N-[(2S,3S)-4-[cyclohexylcarbamoyl(ethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide

3-cyclohexyl-N-[(2S,3S)-4-[cyclohexylcarbamoyl(ethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 69358292) has the molecular formula C36H50N4O4 and a molecular weight of 602.82 g/mol. Its IUPAC name is 3-cyclohexyl-N-[(2S,3S)-4-[cyclohexylcarbamoyl(ethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

• Compound Name: 3-cyclohexyl-N-[(2S,3S)-4-[cyclohexylcarbamoyl(ethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
• PubChem CID: 69358292
• Molecular Formula: C36H50N4O4
• Molecular Weight: 602.82 g/mol
• Exact Mass: 602.38
• IUPAC Name: 3-cyclohexyl-N-[(2S,3S)-4-[cyclohexylcarbamoyl(ethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
• SMILES: CCN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C2CCCCC2)cc(N2CCCC2=O)c1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C36H50N4O4/c1-2-39(36(44)37-30-17-10-5-11-18-30)25-33(41)32(21-26-13-6-3-7-14-26)38-35(43)29-22-28(27-15-8-4-9-16-27)23-31(24-29)40-20-12-19-34(40)42/h3,6-7,13-14,22-24,27,30,32-33,41H,2,4-5,8-12,15-21,25H2,1H3,(H,37,44)(H,38,43)/t32-,33-/m0/s1
• InChIKey: SDDNPEDBBVSNAD-LQJZCPKCSA-N
• XLogP: 5.93
• TPSA: 101.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.82
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-[(2S,3S)-4-[cyclohexylcarbamoyl(ethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide?

The IUPAC name of 3-cyclohexyl-N-[(2S,3S)-4-[cyclohexylcarbamoyl(ethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide (CID 69358292) is 3-cyclohexyl-N-[(2S,3S)-4-[cyclohexylcarbamoyl(ethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide.

What is the SMILES notation for 3-cyclohexyl-N-[(2S,3S)-4-[cyclohexylcarbamoyl(ethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide?

The canonical SMILES for 3-cyclohexyl-N-[(2S,3S)-4-[cyclohexylcarbamoyl(ethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide is CCN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C2CCCCC2)cc(N2CCCC2=O)c1)C(=O)NC1CCCCC1.

What is the InChIKey of 3-cyclohexyl-N-[(2S,3S)-4-[cyclohexylcarbamoyl(ethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide?

The InChIKey is SDDNPEDBBVSNAD-LQJZCPKCSA-N. The full InChI is InChI=1S/C36H50N4O4/c1-2-39(36(44)37-30-17-10-5-11-18-30)25-33(41)32(21-26-13-6-3-7-14-26)38-35(43)29-22-28(27-15-8-4-9-16-27)23-31(24-29)40-20-12-19-34(40)42/h3,6-7,13-14,22-24,27,30,32-33,41H,2,4-5,8-12,15-21,25H2,1H3,(H,37,44)(H,38,43)/t32-,33-/m0/s1.

What are the key properties of 3-cyclohexyl-N-[(2S,3S)-4-[cyclohexylcarbamoyl(ethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide?

3-cyclohexyl-N-[(2S,3S)-4-[cyclohexylcarbamoyl(ethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 602.82 g/mol, XLogP of 5.93, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-N-[(2S,3S)-4-[cyclohexylcarbamoyl(ethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 69358292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).