[2-(3-chlorophenyl)-2,2-difluoro-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

C32H37ClF2N4O6 — CID 167455650

About [2-(3-chlorophenyl)-2,2-difluoro-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)-2,2-difluoro-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 167455650) has the molecular formula C32H37ClF2N4O6 and a molecular weight of 647.12 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-2,2-difluoro-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)-2,2-difluoro-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: 167455650
• Molecular Formula: C32H37ClF2N4O6
• Molecular Weight: 647.12 g/mol
• Exact Mass: 646.24
• IUPAC Name: [2-(3-chlorophenyl)-2,2-difluoro-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(c1ccccc1)C(F)(F)c1cccc(Cl)c1)C(=O)NC(CC1CCNC1=O)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C32H37ClF2N4O6/c1-18(2)15-25(29(42)38-24(16-20-13-14-36-28(20)41)26(40)30(43)37-23-11-12-23)39-31(44)45-27(19-7-4-3-5-8-19)32(34,35)21-9-6-10-22(33)17-21/h3-10,17-18,20,23-25,27H,11-16H2,1-2H3,(H,36,41)(H,37,43)(H,38,42)(H,39,44)
• InChIKey: LXLLYOYZWOUNNF-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 142.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.12
LogP ≤ 5	4.17
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)-2,2-difluoro-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)-2,2-difluoro-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 167455650) is [2-(3-chlorophenyl)-2,2-difluoro-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)-2,2-difluoro-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)-2,2-difluoro-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(c1ccccc1)C(F)(F)c1cccc(Cl)c1)C(=O)NC(CC1CCNC1=O)C(=O)C(=O)NC1CC1.

What is the InChIKey of [2-(3-chlorophenyl)-2,2-difluoro-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 LXLLYOYZWOUNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClF2N4O6/c1-18(2)15-25(29(42)38-24(16-20-13-14-36-28(20)41)26(40)30(43)37-23-11-12-23)39-31(44)45-27(19-7-4-3-5-8-19)32(34,35)21-9-6-10-22(33)17-21/h3-10,17-18,20,23-25,27H,11-16H2,1-2H3,(H,36,41)(H,37,43)(H,38,42)(H,39,44).

What are the key properties of [2-(3-chlorophenyl)-2,2-difluoro-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)-2,2-difluoro-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 647.12 g/mol, XLogP of 4.17, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-chlorophenyl)-2,2-difluoro-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 167455650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).