[2-(3-chlorophenyl)-1-phenylethyl] N-[3-cyclohexyl-1-[[4-(cyclopropylamino)-1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C37H47ClN4O6 — CID 175380289

About [2-(3-chlorophenyl)-1-phenylethyl] N-[3-cyclohexyl-1-[[4-(cyclopropylamino)-1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate

[2-(3-chlorophenyl)-1-phenylethyl] N-[3-cyclohexyl-1-[[4-(cyclopropylamino)-1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 175380289) has the molecular formula C37H47ClN4O6 and a molecular weight of 679.26 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-1-phenylethyl] N-[3-cyclohexyl-1-[[4-(cyclopropylamino)-1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: [2-(3-chlorophenyl)-1-phenylethyl] N-[3-cyclohexyl-1-[[4-(cyclopropylamino)-1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 175380289
• Molecular Formula: C37H47ClN4O6
• Molecular Weight: 679.26 g/mol
• Exact Mass: 678.32
• IUPAC Name: [2-(3-chlorophenyl)-1-phenylethyl] N-[3-cyclohexyl-1-[[4-(cyclopropylamino)-1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CC1(C)CC(CC(NC(=O)C(CC2CCCCC2)NC(=O)OC(Cc2cccc(Cl)c2)c2ccccc2)C(=O)C(=O)NC2CC2)C(=O)N1
• InChI: InChI=1S/C37H47ClN4O6/c1-37(2)22-26(33(44)42-37)21-29(32(43)35(46)39-28-16-17-28)40-34(45)30(19-23-10-5-3-6-11-23)41-36(47)48-31(25-13-7-4-8-14-25)20-24-12-9-15-27(38)18-24/h4,7-9,12-15,18,23,26,28-31H,3,5-6,10-11,16-17,19-22H2,1-2H3,(H,39,46)(H,40,45)(H,41,47)(H,42,44)
• InChIKey: HJSDVNVOIXNUHA-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 142.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.26
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-1-phenylethyl] N-[3-cyclohexyl-1-[[4-(cyclopropylamino)-1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of [2-(3-chlorophenyl)-1-phenylethyl] N-[3-cyclohexyl-1-[[4-(cyclopropylamino)-1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 175380289) is [2-(3-chlorophenyl)-1-phenylethyl] N-[3-cyclohexyl-1-[[4-(cyclopropylamino)-1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for [2-(3-chlorophenyl)-1-phenylethyl] N-[3-cyclohexyl-1-[[4-(cyclopropylamino)-1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for [2-(3-chlorophenyl)-1-phenylethyl] N-[3-cyclohexyl-1-[[4-(cyclopropylamino)-1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CC1(C)CC(CC(NC(=O)C(CC2CCCCC2)NC(=O)OC(Cc2cccc(Cl)c2)c2ccccc2)C(=O)C(=O)NC2CC2)C(=O)N1.

What is the InChIKey of [2-(3-chlorophenyl)-1-phenylethyl] N-[3-cyclohexyl-1-[[4-(cyclopropylamino)-1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is HJSDVNVOIXNUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47ClN4O6/c1-37(2)22-26(33(44)42-37)21-29(32(43)35(46)39-28-16-17-28)40-34(45)30(19-23-10-5-3-6-11-23)41-36(47)48-31(25-13-7-4-8-14-25)20-24-12-9-15-27(38)18-24/h4,7-9,12-15,18,23,26,28-31H,3,5-6,10-11,16-17,19-22H2,1-2H3,(H,39,46)(H,40,45)(H,41,47)(H,42,44).

What are the key properties of [2-(3-chlorophenyl)-1-phenylethyl] N-[3-cyclohexyl-1-[[4-(cyclopropylamino)-1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

[2-(3-chlorophenyl)-1-phenylethyl] N-[3-cyclohexyl-1-[[4-(cyclopropylamino)-1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 679.26 g/mol, XLogP of 5.33, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-chlorophenyl)-1-phenylethyl] N-[3-cyclohexyl-1-[[4-(cyclopropylamino)-1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 175380289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).