[1,2-bis(3-chlorophenyl)-2-methylpropyl] N-[3-cyclohexyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]propan-2-yl]carbamate

C33H41Cl2N3O5 — CID 167455843

About [1,2-bis(3-chlorophenyl)-2-methylpropyl] N-[3-cyclohexyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]propan-2-yl]carbamate

[1,2-bis(3-chlorophenyl)-2-methylpropyl] N-[3-cyclohexyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]propan-2-yl]carbamate (PubChem CID 167455843) has the molecular formula C33H41Cl2N3O5 and a molecular weight of 630.61 g/mol. Its IUPAC name is [1,2-bis(3-chlorophenyl)-2-methylpropyl] N-[3-cyclohexyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: [1,2-bis(3-chlorophenyl)-2-methylpropyl] N-[3-cyclohexyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]propan-2-yl]carbamate
• PubChem CID: 167455843
• Molecular Formula: C33H41Cl2N3O5
• Molecular Weight: 630.61 g/mol
• Exact Mass: 629.24
• IUPAC Name: [1,2-bis(3-chlorophenyl)-2-methylpropyl] N-[3-cyclohexyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]propan-2-yl]carbamate
• SMILES: CC(C)(c1cccc(Cl)c1)C(OC(=O)NC(CC1CCCCC1)C(=O)NC(C=O)CC1CCNC1=O)c1cccc(Cl)c1
• InChI: InChI=1S/C33H41Cl2N3O5/c1-33(2,24-11-7-13-26(35)19-24)29(22-10-6-12-25(34)17-22)43-32(42)38-28(16-21-8-4-3-5-9-21)31(41)37-27(20-39)18-23-14-15-36-30(23)40/h6-7,10-13,17,19-21,23,27-29H,3-5,8-9,14-16,18H2,1-2H3,(H,36,40)(H,37,41)(H,38,42)
• InChIKey: VTBRGPJYRDORBI-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.61
LogP ≤ 5	6.29
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 [1,2-bis(3-chlorophenyl)-2-methylpropyl] N-[3-cyclohexyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]propan-2-yl]carbamate?

The IUPAC name of [1,2-bis(3-chlorophenyl)-2-methylpropyl] N-[3-cyclohexyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]propan-2-yl]carbamate (CID 167455843) is [1,2-bis(3-chlorophenyl)-2-methylpropyl] N-[3-cyclohexyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]propan-2-yl]carbamate.

What is the SMILES notation for [1,2-bis(3-chlorophenyl)-2-methylpropyl] N-[3-cyclohexyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]propan-2-yl]carbamate?

The canonical SMILES for [1,2-bis(3-chlorophenyl)-2-methylpropyl] N-[3-cyclohexyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]propan-2-yl]carbamate is CC(C)(c1cccc(Cl)c1)C(OC(=O)NC(CC1CCCCC1)C(=O)NC(C=O)CC1CCNC1=O)c1cccc(Cl)c1.

What is the InChIKey of [1,2-bis(3-chlorophenyl)-2-methylpropyl] N-[3-cyclohexyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]propan-2-yl]carbamate?

The InChIKey is VTBRGPJYRDORBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41Cl2N3O5/c1-33(2,24-11-7-13-26(35)19-24)29(22-10-6-12-25(34)17-22)43-32(42)38-28(16-21-8-4-3-5-9-21)31(41)37-27(20-39)18-23-14-15-36-30(23)40/h6-7,10-13,17,19-21,23,27-29H,3-5,8-9,14-16,18H2,1-2H3,(H,36,40)(H,37,41)(H,38,42).

What are the key properties of [1,2-bis(3-chlorophenyl)-2-methylpropyl] N-[3-cyclohexyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]propan-2-yl]carbamate?

[1,2-bis(3-chlorophenyl)-2-methylpropyl] N-[3-cyclohexyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 630.61 g/mol, XLogP of 6.29, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1,2-bis(3-chlorophenyl)-2-methylpropyl] N-[3-cyclohexyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 167455843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).