[2-(3-chlorophenyl)-1-phenylethyl] N-[3-cyclohexyl-1-[[1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C33H42ClN3O5 — CID 175379760

About [2-(3-chlorophenyl)-1-phenylethyl] N-[3-cyclohexyl-1-[[1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

[2-(3-chlorophenyl)-1-phenylethyl] N-[3-cyclohexyl-1-[[1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 175379760) has the molecular formula C33H42ClN3O5 and a molecular weight of 596.17 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-1-phenylethyl] N-[3-cyclohexyl-1-[[1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: [2-(3-chlorophenyl)-1-phenylethyl] N-[3-cyclohexyl-1-[[1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 175379760
• Molecular Formula: C33H42ClN3O5
• Molecular Weight: 596.17 g/mol
• Exact Mass: 595.28
• IUPAC Name: [2-(3-chlorophenyl)-1-phenylethyl] N-[3-cyclohexyl-1-[[1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CC1(C)CC(CC(C=O)NC(=O)C(CC2CCCCC2)NC(=O)OC(Cc2cccc(Cl)c2)c2ccccc2)C(=O)N1
• InChI: InChI=1S/C33H42ClN3O5/c1-33(2)20-25(30(39)37-33)19-27(21-38)35-31(40)28(17-22-10-5-3-6-11-22)36-32(41)42-29(24-13-7-4-8-14-24)18-23-12-9-15-26(34)16-23/h4,7-9,12-16,21-22,25,27-29H,3,5-6,10-11,17-20H2,1-2H3,(H,35,40)(H,36,41)(H,37,39)
• InChIKey: QUCJCMBKYYSRBU-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.17
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-1-phenylethyl] N-[3-cyclohexyl-1-[[1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of [2-(3-chlorophenyl)-1-phenylethyl] N-[3-cyclohexyl-1-[[1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 175379760) is [2-(3-chlorophenyl)-1-phenylethyl] N-[3-cyclohexyl-1-[[1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for [2-(3-chlorophenyl)-1-phenylethyl] N-[3-cyclohexyl-1-[[1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for [2-(3-chlorophenyl)-1-phenylethyl] N-[3-cyclohexyl-1-[[1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CC1(C)CC(CC(C=O)NC(=O)C(CC2CCCCC2)NC(=O)OC(Cc2cccc(Cl)c2)c2ccccc2)C(=O)N1.

What is the InChIKey of [2-(3-chlorophenyl)-1-phenylethyl] N-[3-cyclohexyl-1-[[1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is QUCJCMBKYYSRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClN3O5/c1-33(2)20-25(30(39)37-33)19-27(21-38)35-31(40)28(17-22-10-5-3-6-11-22)36-32(41)42-29(24-13-7-4-8-14-24)18-23-12-9-15-26(34)16-23/h4,7-9,12-16,21-22,25,27-29H,3,5-6,10-11,17-20H2,1-2H3,(H,35,40)(H,36,41)(H,37,39).

What are the key properties of [2-(3-chlorophenyl)-1-phenylethyl] N-[3-cyclohexyl-1-[[1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

[2-(3-chlorophenyl)-1-phenylethyl] N-[3-cyclohexyl-1-[[1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 596.17 g/mol, XLogP of 5.68, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-chlorophenyl)-1-phenylethyl] N-[3-cyclohexyl-1-[[1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 175379760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).