3-[[(2S)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methylsulfanyl]benzoic acid

C35H33N3O5S — CID 22951547

About 3-[[(2S)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methylsulfanyl]benzoic acid

3-[[(2S)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methylsulfanyl]benzoic acid (PubChem CID 22951547) has the molecular formula C35H33N3O5S and a molecular weight of 607.73 g/mol. Its IUPAC name is 3-[[(2S)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methylsulfanyl]benzoic acid
• PubChem CID: 22951547
• Molecular Formula: C35H33N3O5S
• Molecular Weight: 607.73 g/mol
• Exact Mass: 607.21
• IUPAC Name: 3-[[(2S)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methylsulfanyl]benzoic acid
• SMILES: Cc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)N[C@@H](C#N)COCSc2cccc(C(=O)O)c2)c1
• InChI: InChI=1S/C35H33N3O5S/c1-24-10-8-11-25(18-24)19-31(38-34(40)32(26-12-4-2-5-13-26)27-14-6-3-7-15-27)33(39)37-29(21-36)22-43-23-44-30-17-9-16-28(20-30)35(41)42/h2-18,20,29,31-32H,19,22-23H2,1H3,(H,37,39)(H,38,40)(H,41,42)/t29-,31-/m0/s1
• InChIKey: GPENEXKUCMVZNV-SMCANUKXSA-N
• XLogP: 5.33
• TPSA: 128.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.73
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methylsulfanyl]benzoic acid?

The IUPAC name of 3-[[(2S)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methylsulfanyl]benzoic acid (CID 22951547) is 3-[[(2S)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methylsulfanyl]benzoic acid.

What is the SMILES notation for 3-[[(2S)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methylsulfanyl]benzoic acid?

The canonical SMILES for 3-[[(2S)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methylsulfanyl]benzoic acid is Cc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)N[C@@H](C#N)COCSc2cccc(C(=O)O)c2)c1.

What is the InChIKey of 3-[[(2S)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methylsulfanyl]benzoic acid?

The InChIKey is GPENEXKUCMVZNV-SMCANUKXSA-N. The full InChI is InChI=1S/C35H33N3O5S/c1-24-10-8-11-25(18-24)19-31(38-34(40)32(26-12-4-2-5-13-26)27-14-6-3-7-15-27)33(39)37-29(21-36)22-43-23-44-30-17-9-16-28(20-30)35(41)42/h2-18,20,29,31-32H,19,22-23H2,1H3,(H,37,39)(H,38,40)(H,41,42)/t29-,31-/m0/s1.

What are the key properties of 3-[[(2S)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methylsulfanyl]benzoic acid?

3-[[(2S)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methylsulfanyl]benzoic acid has a molecular weight of 607.73 g/mol, XLogP of 5.33, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methylsulfanyl]benzoic acid is sourced from PubChem (CID 22951547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).