[2-(3-chlorophenyl)-1-cyclohexyl-2,2-difluoroethyl]-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid

C31H38ClF2N3O5 — CID 175851489

About [2-(3-chlorophenyl)-1-cyclohexyl-2,2-difluoroethyl]-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid

[2-(3-chlorophenyl)-1-cyclohexyl-2,2-difluoroethyl]-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid (PubChem CID 175851489) has the molecular formula C31H38ClF2N3O5 and a molecular weight of 606.11 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-1-cyclohexyl-2,2-difluoroethyl]-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [2-(3-chlorophenyl)-1-cyclohexyl-2,2-difluoroethyl]-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
• PubChem CID: 175851489
• Molecular Formula: C31H38ClF2N3O5
• Molecular Weight: 606.11 g/mol
• Exact Mass: 605.25
• IUPAC Name: [2-(3-chlorophenyl)-1-cyclohexyl-2,2-difluoroethyl]-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
• SMILES: O=C1NCC[C@H]1C[C@@H](CO)NC(=O)[C@H](Cc1ccccc1)N(C(=O)O)C(C1CCCCC1)C(F)(F)c1cccc(Cl)c1
• InChI: InChI=1S/C31H38ClF2N3O5/c32-24-13-7-12-23(18-24)31(33,34)27(21-10-5-2-6-11-21)37(30(41)42)26(16-20-8-3-1-4-9-20)29(40)36-25(19-38)17-22-14-15-35-28(22)39/h1,3-4,7-9,12-13,18,21-22,25-27,38H,2,5-6,10-11,14-17,19H2,(H,35,39)(H,36,40)(H,41,42)/t22-,25-,26-,27?/m0/s1
• InChIKey: FIJGCGZEIKTAIZ-UXPNITMWSA-N
• XLogP: 4.98
• TPSA: 118.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.11
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-1-cyclohexyl-2,2-difluoroethyl]-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?

The IUPAC name of [2-(3-chlorophenyl)-1-cyclohexyl-2,2-difluoroethyl]-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid (CID 175851489) is [2-(3-chlorophenyl)-1-cyclohexyl-2,2-difluoroethyl]-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid.

What is the SMILES notation for [2-(3-chlorophenyl)-1-cyclohexyl-2,2-difluoroethyl]-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?

The canonical SMILES for [2-(3-chlorophenyl)-1-cyclohexyl-2,2-difluoroethyl]-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid is O=C1NCC[C@H]1C[C@@H](CO)NC(=O)[C@H](Cc1ccccc1)N(C(=O)O)C(C1CCCCC1)C(F)(F)c1cccc(Cl)c1.

What is the InChIKey of [2-(3-chlorophenyl)-1-cyclohexyl-2,2-difluoroethyl]-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?

The InChIKey is FIJGCGZEIKTAIZ-UXPNITMWSA-N. The full InChI is InChI=1S/C31H38ClF2N3O5/c32-24-13-7-12-23(18-24)31(33,34)27(21-10-5-2-6-11-21)37(30(41)42)26(16-20-8-3-1-4-9-20)29(40)36-25(19-38)17-22-14-15-35-28(22)39/h1,3-4,7-9,12-13,18,21-22,25-27,38H,2,5-6,10-11,14-17,19H2,(H,35,39)(H,36,40)(H,41,42)/t22-,25-,26-,27?/m0/s1.

What are the key properties of [2-(3-chlorophenyl)-1-cyclohexyl-2,2-difluoroethyl]-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?

[2-(3-chlorophenyl)-1-cyclohexyl-2,2-difluoroethyl]-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid has a molecular weight of 606.11 g/mol, XLogP of 4.98, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-chlorophenyl)-1-cyclohexyl-2,2-difluoroethyl]-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 175851489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).