3-[(4S)-4-cyano-4-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]butyl]benzoic acid

C36H35N3O4 — CID 11827945

About 3-[(4S)-4-cyano-4-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]butyl]benzoic acid

3-[(4S)-4-cyano-4-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]butyl]benzoic acid (PubChem CID 11827945) has the molecular formula C36H35N3O4 and a molecular weight of 573.69 g/mol. Its IUPAC name is 3-[(4S)-4-cyano-4-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]butyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(4S)-4-cyano-4-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]butyl]benzoic acid
• PubChem CID: 11827945
• Molecular Formula: C36H35N3O4
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.26
• IUPAC Name: 3-[(4S)-4-cyano-4-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]butyl]benzoic acid
• SMILES: Cc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)N[C@H](C#N)CCCc2cccc(C(=O)O)c2)c1
• InChI: InChI=1S/C36H35N3O4/c1-25-11-8-14-27(21-25)23-32(39-35(41)33(28-15-4-2-5-16-28)29-17-6-3-7-18-29)34(40)38-31(24-37)20-10-13-26-12-9-19-30(22-26)36(42)43/h2-9,11-12,14-19,21-22,31-33H,10,13,20,23H2,1H3,(H,38,40)(H,39,41)(H,42,43)/t31-,32-/m0/s1
• InChIKey: VJCHOSSJQHWWGM-ACHIHNKUSA-N
• XLogP: 5.58
• TPSA: 119.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-cyano-4-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]butyl]benzoic acid?

The IUPAC name of 3-[(4S)-4-cyano-4-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]butyl]benzoic acid (CID 11827945) is 3-[(4S)-4-cyano-4-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]butyl]benzoic acid.

What is the SMILES notation for 3-[(4S)-4-cyano-4-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]butyl]benzoic acid?

The canonical SMILES for 3-[(4S)-4-cyano-4-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]butyl]benzoic acid is Cc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)N[C@H](C#N)CCCc2cccc(C(=O)O)c2)c1.

What is the InChIKey of 3-[(4S)-4-cyano-4-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]butyl]benzoic acid?

The InChIKey is VJCHOSSJQHWWGM-ACHIHNKUSA-N. The full InChI is InChI=1S/C36H35N3O4/c1-25-11-8-14-27(21-25)23-32(39-35(41)33(28-15-4-2-5-16-28)29-17-6-3-7-18-29)34(40)38-31(24-37)20-10-13-26-12-9-19-30(22-26)36(42)43/h2-9,11-12,14-19,21-22,31-33H,10,13,20,23H2,1H3,(H,38,40)(H,39,41)(H,42,43)/t31-,32-/m0/s1.

What are the key properties of 3-[(4S)-4-cyano-4-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]butyl]benzoic acid?

3-[(4S)-4-cyano-4-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]butyl]benzoic acid has a molecular weight of 573.69 g/mol, XLogP of 5.58, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S)-4-cyano-4-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]butyl]benzoic acid is sourced from PubChem (CID 11827945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).