(4S,7S)-7-[[2-(3-chlorophenoxy)acetyl]amino]-2,2-difluoro-3,6-dioxo-8-phenyl-N-(2-phenylethyl)-4-propan-2-yloctanamide

C33H35ClF2N2O5 — CID 161064366

About (4S,7S)-7-[[2-(3-chlorophenoxy)acetyl]amino]-2,2-difluoro-3,6-dioxo-8-phenyl-N-(2-phenylethyl)-4-propan-2-yloctanamide

(4S,7S)-7-[[2-(3-chlorophenoxy)acetyl]amino]-2,2-difluoro-3,6-dioxo-8-phenyl-N-(2-phenylethyl)-4-propan-2-yloctanamide (PubChem CID 161064366) has the molecular formula C33H35ClF2N2O5 and a molecular weight of 613.10 g/mol. Its IUPAC name is (4S,7S)-7-[[2-(3-chlorophenoxy)acetyl]amino]-2,2-difluoro-3,6-dioxo-8-phenyl-N-(2-phenylethyl)-4-propan-2-yloctanamide.

Molecular Properties

• Compound Name: (4S,7S)-7-[[2-(3-chlorophenoxy)acetyl]amino]-2,2-difluoro-3,6-dioxo-8-phenyl-N-(2-phenylethyl)-4-propan-2-yloctanamide
• PubChem CID: 161064366
• Molecular Formula: C33H35ClF2N2O5
• Molecular Weight: 613.10 g/mol
• Exact Mass: 612.22
• IUPAC Name: (4S,7S)-7-[[2-(3-chlorophenoxy)acetyl]amino]-2,2-difluoro-3,6-dioxo-8-phenyl-N-(2-phenylethyl)-4-propan-2-yloctanamide
• SMILES: CC(C)[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)COc1cccc(Cl)c1)C(=O)C(F)(F)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C33H35ClF2N2O5/c1-22(2)27(31(41)33(35,36)32(42)37-17-16-23-10-5-3-6-11-23)20-29(39)28(18-24-12-7-4-8-13-24)38-30(40)21-43-26-15-9-14-25(34)19-26/h3-15,19,22,27-28H,16-18,20-21H2,1-2H3,(H,37,42)(H,38,40)/t27-,28-/m0/s1
• InChIKey: UDUWNJFVEPFFGX-NSOVKSMOSA-N
• XLogP: 5.24
• TPSA: 101.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.10
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-7-[[2-(3-chlorophenoxy)acetyl]amino]-2,2-difluoro-3,6-dioxo-8-phenyl-N-(2-phenylethyl)-4-propan-2-yloctanamide?

The IUPAC name of (4S,7S)-7-[[2-(3-chlorophenoxy)acetyl]amino]-2,2-difluoro-3,6-dioxo-8-phenyl-N-(2-phenylethyl)-4-propan-2-yloctanamide (CID 161064366) is (4S,7S)-7-[[2-(3-chlorophenoxy)acetyl]amino]-2,2-difluoro-3,6-dioxo-8-phenyl-N-(2-phenylethyl)-4-propan-2-yloctanamide.

What is the SMILES notation for (4S,7S)-7-[[2-(3-chlorophenoxy)acetyl]amino]-2,2-difluoro-3,6-dioxo-8-phenyl-N-(2-phenylethyl)-4-propan-2-yloctanamide?

The canonical SMILES for (4S,7S)-7-[[2-(3-chlorophenoxy)acetyl]amino]-2,2-difluoro-3,6-dioxo-8-phenyl-N-(2-phenylethyl)-4-propan-2-yloctanamide is CC(C)[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)COc1cccc(Cl)c1)C(=O)C(F)(F)C(=O)NCCc1ccccc1.

What is the InChIKey of (4S,7S)-7-[[2-(3-chlorophenoxy)acetyl]amino]-2,2-difluoro-3,6-dioxo-8-phenyl-N-(2-phenylethyl)-4-propan-2-yloctanamide?

The InChIKey is UDUWNJFVEPFFGX-NSOVKSMOSA-N. The full InChI is InChI=1S/C33H35ClF2N2O5/c1-22(2)27(31(41)33(35,36)32(42)37-17-16-23-10-5-3-6-11-23)20-29(39)28(18-24-12-7-4-8-13-24)38-30(40)21-43-26-15-9-14-25(34)19-26/h3-15,19,22,27-28H,16-18,20-21H2,1-2H3,(H,37,42)(H,38,40)/t27-,28-/m0/s1.

What are the key properties of (4S,7S)-7-[[2-(3-chlorophenoxy)acetyl]amino]-2,2-difluoro-3,6-dioxo-8-phenyl-N-(2-phenylethyl)-4-propan-2-yloctanamide?

(4S,7S)-7-[[2-(3-chlorophenoxy)acetyl]amino]-2,2-difluoro-3,6-dioxo-8-phenyl-N-(2-phenylethyl)-4-propan-2-yloctanamide has a molecular weight of 613.10 g/mol, XLogP of 5.24, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S)-7-[[2-(3-chlorophenoxy)acetyl]amino]-2,2-difluoro-3,6-dioxo-8-phenyl-N-(2-phenylethyl)-4-propan-2-yloctanamide is sourced from PubChem (CID 161064366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).