[2-(3-chlorophenyl)-1-phenylethyl] N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C32H39ClN4O6 — CID 167455444

About [2-(3-chlorophenyl)-1-phenylethyl] N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

[2-(3-chlorophenyl)-1-phenylethyl] N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 167455444) has the molecular formula C32H39ClN4O6 and a molecular weight of 611.14 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-1-phenylethyl] N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: [2-(3-chlorophenyl)-1-phenylethyl] N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 167455444
• Molecular Formula: C32H39ClN4O6
• Molecular Weight: 611.14 g/mol
• Exact Mass: 610.26
• IUPAC Name: [2-(3-chlorophenyl)-1-phenylethyl] N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)CC(NC(=O)OC(Cc1cccc(Cl)c1)c1ccccc1)C(=O)NC(CC1CCNC1=O)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C32H39ClN4O6/c1-19(2)15-26(30(40)36-25(18-22-13-14-34-29(22)39)28(38)31(41)35-24-11-12-24)37-32(42)43-27(21-8-4-3-5-9-21)17-20-7-6-10-23(33)16-20/h3-10,16,19,22,24-27H,11-15,17-18H2,1-2H3,(H,34,39)(H,35,41)(H,36,40)(H,37,42)
• InChIKey: PEYGTHKRTLBZIK-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 142.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.14
LogP ≤ 5	3.62
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-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of [2-(3-chlorophenyl)-1-phenylethyl] N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 167455444) is [2-(3-chlorophenyl)-1-phenylethyl] N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for [2-(3-chlorophenyl)-1-phenylethyl] N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for [2-(3-chlorophenyl)-1-phenylethyl] N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)CC(NC(=O)OC(Cc1cccc(Cl)c1)c1ccccc1)C(=O)NC(CC1CCNC1=O)C(=O)C(=O)NC1CC1.

What is the InChIKey of [2-(3-chlorophenyl)-1-phenylethyl] N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is PEYGTHKRTLBZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN4O6/c1-19(2)15-26(30(40)36-25(18-22-13-14-34-29(22)39)28(38)31(41)35-24-11-12-24)37-32(42)43-27(21-8-4-3-5-9-21)17-20-7-6-10-23(33)16-20/h3-10,16,19,22,24-27H,11-15,17-18H2,1-2H3,(H,34,39)(H,35,41)(H,36,40)(H,37,42).

What are the key properties of [2-(3-chlorophenyl)-1-phenylethyl] N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

[2-(3-chlorophenyl)-1-phenylethyl] N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 611.14 g/mol, XLogP of 3.62, 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-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 167455444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).