[[1-(3-chlorophenyl)cyclobutyl]-phenylmethyl] N-[4-methyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]pentan-2-yl]carbamate

C31H38ClN3O5 — CID 167455655

About [[1-(3-chlorophenyl)cyclobutyl]-phenylmethyl] N-[4-methyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]pentan-2-yl]carbamate

[[1-(3-chlorophenyl)cyclobutyl]-phenylmethyl] N-[4-methyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]pentan-2-yl]carbamate (PubChem CID 167455655) has the molecular formula C31H38ClN3O5 and a molecular weight of 568.11 g/mol. Its IUPAC name is [[1-(3-chlorophenyl)cyclobutyl]-phenylmethyl] N-[4-methyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]pentan-2-yl]carbamate.

Molecular Properties

• Compound Name: [[1-(3-chlorophenyl)cyclobutyl]-phenylmethyl] N-[4-methyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]pentan-2-yl]carbamate
• PubChem CID: 167455655
• Molecular Formula: C31H38ClN3O5
• Molecular Weight: 568.11 g/mol
• Exact Mass: 567.25
• IUPAC Name: [[1-(3-chlorophenyl)cyclobutyl]-phenylmethyl] N-[4-methyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]pentan-2-yl]carbamate
• SMILES: CC(C)CC(NC(=O)OC(c1ccccc1)C1(c2cccc(Cl)c2)CCC1)C(=O)NC(C=O)CC1CCNC1=O
• InChI: InChI=1S/C31H38ClN3O5/c1-20(2)16-26(29(38)34-25(19-36)17-22-12-15-33-28(22)37)35-30(39)40-27(21-8-4-3-5-9-21)31(13-7-14-31)23-10-6-11-24(32)18-23/h3-6,8-11,18-20,22,25-27H,7,12-17H2,1-2H3,(H,33,37)(H,34,38)(H,35,39)
• InChIKey: WMZKOPZJRVCKNV-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.11
LogP ≤ 5	4.85
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-(3-chlorophenyl)cyclobutyl]-phenylmethyl] N-[4-methyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]pentan-2-yl]carbamate?

The IUPAC name of [[1-(3-chlorophenyl)cyclobutyl]-phenylmethyl] N-[4-methyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]pentan-2-yl]carbamate (CID 167455655) is [[1-(3-chlorophenyl)cyclobutyl]-phenylmethyl] N-[4-methyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]pentan-2-yl]carbamate.

What is the SMILES notation for [[1-(3-chlorophenyl)cyclobutyl]-phenylmethyl] N-[4-methyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]pentan-2-yl]carbamate?

The canonical SMILES for [[1-(3-chlorophenyl)cyclobutyl]-phenylmethyl] N-[4-methyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]pentan-2-yl]carbamate is CC(C)CC(NC(=O)OC(c1ccccc1)C1(c2cccc(Cl)c2)CCC1)C(=O)NC(C=O)CC1CCNC1=O.

What is the InChIKey of [[1-(3-chlorophenyl)cyclobutyl]-phenylmethyl] N-[4-methyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]pentan-2-yl]carbamate?

The InChIKey is WMZKOPZJRVCKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN3O5/c1-20(2)16-26(29(38)34-25(19-36)17-22-12-15-33-28(22)37)35-30(39)40-27(21-8-4-3-5-9-21)31(13-7-14-31)23-10-6-11-24(32)18-23/h3-6,8-11,18-20,22,25-27H,7,12-17H2,1-2H3,(H,33,37)(H,34,38)(H,35,39).

What are the key properties of [[1-(3-chlorophenyl)cyclobutyl]-phenylmethyl] N-[4-methyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]pentan-2-yl]carbamate?

[[1-(3-chlorophenyl)cyclobutyl]-phenylmethyl] N-[4-methyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]pentan-2-yl]carbamate has a molecular weight of 568.11 g/mol, XLogP of 4.85, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-(3-chlorophenyl)cyclobutyl]-phenylmethyl] N-[4-methyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 167455655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).