[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-3-(1-ethylcyclopropyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate

C30H34ClF2N3O5 — CID 167455422

About [2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-3-(1-ethylcyclopropyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate

[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-3-(1-ethylcyclopropyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate (PubChem CID 167455422) has the molecular formula C30H34ClF2N3O5 and a molecular weight of 590.07 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-3-(1-ethylcyclopropyl)-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)-2,2-difluoro-1-phenylethyl] N-[(2S)-3-(1-ethylcyclopropyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate
• PubChem CID: 167455422
• Molecular Formula: C30H34ClF2N3O5
• Molecular Weight: 590.07 g/mol
• Exact Mass: 589.22
• IUPAC Name: [2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-3-(1-ethylcyclopropyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate
• SMILES: CCC1(C[C@H](NC(=O)OC(c2ccccc2)C(F)(F)c2cccc(Cl)c2)C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)CC1
• InChI: InChI=1S/C30H34ClF2N3O5/c1-2-29(12-13-29)17-24(27(39)35-23(18-37)15-20-11-14-34-26(20)38)36-28(40)41-25(19-7-4-3-5-8-19)30(32,33)21-9-6-10-22(31)16-21/h3-10,16,18,20,23-25H,2,11-15,17H2,1H3,(H,34,38)(H,35,39)(H,36,40)/t20-,23-,24-,25?/m0/s1
• InChIKey: SMZYHSAJVUGUTL-ZSSNFGTDSA-N
• XLogP: 5.06
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.07
LogP ≤ 5	5.06
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)-2,2-difluoro-1-phenylethyl] N-[(2S)-3-(1-ethylcyclopropyl)-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)-2,2-difluoro-1-phenylethyl] N-[(2S)-3-(1-ethylcyclopropyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate (CID 167455422) is [2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-3-(1-ethylcyclopropyl)-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)-2,2-difluoro-1-phenylethyl] N-[(2S)-3-(1-ethylcyclopropyl)-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)-2,2-difluoro-1-phenylethyl] N-[(2S)-3-(1-ethylcyclopropyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate is CCC1(C[C@H](NC(=O)OC(c2ccccc2)C(F)(F)c2cccc(Cl)c2)C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)CC1.

What is the InChIKey of [2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-3-(1-ethylcyclopropyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate?

The InChIKey is SMZYHSAJVUGUTL-ZSSNFGTDSA-N. The full InChI is InChI=1S/C30H34ClF2N3O5/c1-2-29(12-13-29)17-24(27(39)35-23(18-37)15-20-11-14-34-26(20)38)36-28(40)41-25(19-7-4-3-5-8-19)30(32,33)21-9-6-10-22(31)16-21/h3-10,16,18,20,23-25H,2,11-15,17H2,1H3,(H,34,38)(H,35,39)(H,36,40)/t20-,23-,24-,25?/m0/s1.

What are the key properties of [2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-3-(1-ethylcyclopropyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate?

[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-3-(1-ethylcyclopropyl)-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 590.07 g/mol, XLogP of 5.06, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-3-(1-ethylcyclopropyl)-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 167455422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).