[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-3-cyclopentyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C30H36ClF2N3O5 — CID 167455617

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

[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-3-cyclopentyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 167455617) has the molecular formula C30H36ClF2N3O5 and a molecular weight of 592.08 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-3-cyclopentyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: [2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-3-cyclopentyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 167455617
• Molecular Formula: C30H36ClF2N3O5
• Molecular Weight: 592.08 g/mol
• Exact Mass: 591.23
• IUPAC Name: [2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-3-cyclopentyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: O=C(N[C@@H](CC1CCCC1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O)OC(c1ccccc1)C(F)(F)c1cccc(Cl)c1
• InChI: InChI=1S/C30H36ClF2N3O5/c31-23-12-6-11-22(17-23)30(32,33)26(20-9-2-1-3-10-20)41-29(40)36-25(15-19-7-4-5-8-19)28(39)35-24(18-37)16-21-13-14-34-27(21)38/h1-3,6,9-12,17,19,21,24-26,37H,4-5,7-8,13-16,18H2,(H,34,38)(H,35,39)(H,36,40)/t21-,24-,25-,26?/m0/s1
• InChIKey: ISIBAZYHDFZQAU-RDYPAGOWSA-N
• XLogP: 4.85
• TPSA: 116.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.08
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-3-cyclopentyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of [2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-3-cyclopentyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 167455617) is [2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-3-cyclopentyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for [2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-3-cyclopentyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for [2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-3-cyclopentyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate is O=C(N[C@@H](CC1CCCC1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O)OC(c1ccccc1)C(F)(F)c1cccc(Cl)c1.

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

The InChIKey is ISIBAZYHDFZQAU-RDYPAGOWSA-N. The full InChI is InChI=1S/C30H36ClF2N3O5/c31-23-12-6-11-22(17-23)30(32,33)26(20-9-2-1-3-10-20)41-29(40)36-25(15-19-7-4-5-8-19)28(39)35-24(18-37)16-21-13-14-34-27(21)38/h1-3,6,9-12,17,19,21,24-26,37H,4-5,7-8,13-16,18H2,(H,34,38)(H,35,39)(H,36,40)/t21-,24-,25-,26?/m0/s1.

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

[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-3-cyclopentyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 592.08 g/mol, XLogP of 4.85, 12 rotatable bonds, 4 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-cyclopentyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 167455617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).