[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl]carbamate

C29H33ClF2N4O6 — CID 167455407

About [2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl]carbamate

[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl]carbamate (PubChem CID 167455407) has the molecular formula C29H33ClF2N4O6 and a molecular weight of 607.05 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

• Compound Name: [2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl]carbamate
• PubChem CID: 167455407
• Molecular Formula: C29H33ClF2N4O6
• Molecular Weight: 607.05 g/mol
• Exact Mass: 606.21
• IUPAC Name: [2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl]carbamate
• SMILES: CCCC[C@H](NC(=O)OC(c1ccccc1)C(F)(F)c1cccc(Cl)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(N)=O
• InChI: InChI=1S/C29H33ClF2N4O6/c1-2-3-12-21(27(40)35-22(23(37)25(33)38)15-18-13-14-34-26(18)39)36-28(41)42-24(17-8-5-4-6-9-17)29(31,32)19-10-7-11-20(30)16-19/h4-11,16,18,21-22,24H,2-3,12-15H2,1H3,(H2,33,38)(H,34,39)(H,35,40)(H,36,41)/t18-,21-,22-,24?/m0/s1
• InChIKey: YYMQTYWVMHNRNC-NRJRVFPJSA-N
• XLogP: 3.52
• TPSA: 156.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.05
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl]carbamate?

The IUPAC name of [2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl]carbamate (CID 167455407) is [2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl]carbamate.

What is the SMILES notation for [2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl]carbamate?

The canonical SMILES for [2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl]carbamate is CCCC[C@H](NC(=O)OC(c1ccccc1)C(F)(F)c1cccc(Cl)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(N)=O.

What is the InChIKey of [2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl]carbamate?

The InChIKey is YYMQTYWVMHNRNC-NRJRVFPJSA-N. The full InChI is InChI=1S/C29H33ClF2N4O6/c1-2-3-12-21(27(40)35-22(23(37)25(33)38)15-18-13-14-34-26(18)39)36-28(41)42-24(17-8-5-4-6-9-17)29(31,32)19-10-7-11-20(30)16-19/h4-11,16,18,21-22,24H,2-3,12-15H2,1H3,(H2,33,38)(H,34,39)(H,35,40)(H,36,41)/t18-,21-,22-,24?/m0/s1.

What are the key properties of [2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl]carbamate?

[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl]carbamate has a molecular weight of 607.05 g/mol, XLogP of 3.52, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 167455407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).