(3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[1-hydroxy-3-[2-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C32H42ClN3O5 — CID 175380241

About (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[1-hydroxy-3-[2-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate

(3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[1-hydroxy-3-[2-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 175380241) has the molecular formula C32H42ClN3O5 and a molecular weight of 584.16 g/mol. Its IUPAC name is (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[1-hydroxy-3-[2-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[1-hydroxy-3-[2-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 175380241
• Molecular Formula: C32H42ClN3O5
• Molecular Weight: 584.16 g/mol
• Exact Mass: 583.28
• IUPAC Name: (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[1-hydroxy-3-[2-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CC(c1ccccc1)N1CCC(CC(CO)NC(=O)[C@H](CC2CCCCC2)NC(=O)OCc2cccc(Cl)c2)C1=O
• InChI: InChI=1S/C32H42ClN3O5/c1-22(25-12-6-3-7-13-25)36-16-15-26(31(36)39)19-28(20-37)34-30(38)29(18-23-9-4-2-5-10-23)35-32(40)41-21-24-11-8-14-27(33)17-24/h3,6-8,11-14,17,22-23,26,28-29,37H,2,4-5,9-10,15-16,18-21H2,1H3,(H,34,38)(H,35,40)/t22?,26?,28?,29-/m0/s1
• InChIKey: CHINYFUGSFONFP-XWCOMZFJSA-N
• XLogP: 5.38
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.16
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[1-hydroxy-3-[2-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[1-hydroxy-3-[2-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 175380241) is (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[1-hydroxy-3-[2-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[1-hydroxy-3-[2-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[1-hydroxy-3-[2-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CC(c1ccccc1)N1CCC(CC(CO)NC(=O)[C@H](CC2CCCCC2)NC(=O)OCc2cccc(Cl)c2)C1=O.

What is the InChIKey of (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[1-hydroxy-3-[2-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is CHINYFUGSFONFP-XWCOMZFJSA-N. The full InChI is InChI=1S/C32H42ClN3O5/c1-22(25-12-6-3-7-13-25)36-16-15-26(31(36)39)19-28(20-37)34-30(38)29(18-23-9-4-2-5-10-23)35-32(40)41-21-24-11-8-14-27(33)17-24/h3,6-8,11-14,17,22-23,26,28-29,37H,2,4-5,9-10,15-16,18-21H2,1H3,(H,34,38)(H,35,40)/t22?,26?,28?,29-/m0/s1.

What are the key properties of (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[1-hydroxy-3-[2-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

(3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[1-hydroxy-3-[2-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 584.16 g/mol, XLogP of 5.38, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[1-hydroxy-3-[2-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 175380241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).