[2-(3-chlorophenyl)-2-methyl-1-(3-methylphenyl)propyl] N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate

C34H44ClN3O5 — CID 156883744

About [2-(3-chlorophenyl)-2-methyl-1-(3-methylphenyl)propyl] N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate

[2-(3-chlorophenyl)-2-methyl-1-(3-methylphenyl)propyl] N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate (PubChem CID 156883744) has the molecular formula C34H44ClN3O5 and a molecular weight of 610.20 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-2-methyl-1-(3-methylphenyl)propyl] N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: [2-(3-chlorophenyl)-2-methyl-1-(3-methylphenyl)propyl] N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate
• PubChem CID: 156883744
• Molecular Formula: C34H44ClN3O5
• Molecular Weight: 610.20 g/mol
• Exact Mass: 609.30
• IUPAC Name: [2-(3-chlorophenyl)-2-methyl-1-(3-methylphenyl)propyl] N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate
• SMILES: Cc1cccc(C(OC(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)C(C)(C)c2cccc(Cl)c2)c1
• InChI: InChI=1S/C34H44ClN3O5/c1-22-9-7-12-24(17-22)30(34(2,3)26-13-8-14-27(35)20-26)43-33(42)38-29(18-23-10-5-4-6-11-23)32(41)37-28(21-39)19-25-15-16-36-31(25)40/h7-9,12-14,17,20-21,23,25,28-30H,4-6,10-11,15-16,18-19H2,1-3H3,(H,36,40)(H,37,41)(H,38,42)/t25-,28-,29-,30?/m0/s1
• InChIKey: GDNRYSZLCXXMEZ-UNWVKDMGSA-N
• XLogP: 5.94
• 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	610.20
LogP ≤ 5	5.94
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 [2-(3-chlorophenyl)-2-methyl-1-(3-methylphenyl)propyl] N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate?

The IUPAC name of [2-(3-chlorophenyl)-2-methyl-1-(3-methylphenyl)propyl] N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate (CID 156883744) is [2-(3-chlorophenyl)-2-methyl-1-(3-methylphenyl)propyl] N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate.

What is the SMILES notation for [2-(3-chlorophenyl)-2-methyl-1-(3-methylphenyl)propyl] N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate?

The canonical SMILES for [2-(3-chlorophenyl)-2-methyl-1-(3-methylphenyl)propyl] N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate is Cc1cccc(C(OC(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)C(C)(C)c2cccc(Cl)c2)c1.

What is the InChIKey of [2-(3-chlorophenyl)-2-methyl-1-(3-methylphenyl)propyl] N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate?

The InChIKey is GDNRYSZLCXXMEZ-UNWVKDMGSA-N. The full InChI is InChI=1S/C34H44ClN3O5/c1-22-9-7-12-24(17-22)30(34(2,3)26-13-8-14-27(35)20-26)43-33(42)38-29(18-23-10-5-4-6-11-23)32(41)37-28(21-39)19-25-15-16-36-31(25)40/h7-9,12-14,17,20-21,23,25,28-30H,4-6,10-11,15-16,18-19H2,1-3H3,(H,36,40)(H,37,41)(H,38,42)/t25-,28-,29-,30?/m0/s1.

What are the key properties of [2-(3-chlorophenyl)-2-methyl-1-(3-methylphenyl)propyl] N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate?

[2-(3-chlorophenyl)-2-methyl-1-(3-methylphenyl)propyl] N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 610.20 g/mol, XLogP of 5.94, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-chlorophenyl)-2-methyl-1-(3-methylphenyl)propyl] N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 156883744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).