4-[(1S)-1-[[(2R,4R)-1-[[3-(4-carbamoyl-2-methylphenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]benzoic acid

C29H31N3O5 — CID 170764122

About 4-[(1S)-1-[[(2R,4R)-1-[[3-(4-carbamoyl-2-methylphenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[(2R,4R)-1-[[3-(4-carbamoyl-2-methylphenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]benzoic acid (PubChem CID 170764122) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is 4-[(1S)-1-[[(2R,4R)-1-[[3-(4-carbamoyl-2-methylphenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[(2R,4R)-1-[[3-(4-carbamoyl-2-methylphenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 170764122
• Molecular Formula: C29H31N3O5
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.23
• IUPAC Name: 4-[(1S)-1-[[(2R,4R)-1-[[3-(4-carbamoyl-2-methylphenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
• SMILES: Cc1cc(C(N)=O)ccc1-c1cccc(CN2C[C@H](O)C[C@@H]2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1
• InChI: InChI=1S/C29H31N3O5/c1-17-12-23(27(30)34)10-11-25(17)22-5-3-4-19(13-22)15-32-16-24(33)14-26(32)28(35)31-18(2)20-6-8-21(9-7-20)29(36)37/h3-13,18,24,26,33H,14-16H2,1-2H3,(H2,30,34)(H,31,35)(H,36,37)/t18-,24+,26+/m0/s1
• InChIKey: WYPXYKRKCJEANF-GJECAEJISA-N
• XLogP: 3.27
• TPSA: 132.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[(2R,4R)-1-[[3-(4-carbamoyl-2-methylphenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1S)-1-[[(2R,4R)-1-[[3-(4-carbamoyl-2-methylphenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]benzoic acid (CID 170764122) is 4-[(1S)-1-[[(2R,4R)-1-[[3-(4-carbamoyl-2-methylphenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1S)-1-[[(2R,4R)-1-[[3-(4-carbamoyl-2-methylphenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[(2R,4R)-1-[[3-(4-carbamoyl-2-methylphenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]benzoic acid is Cc1cc(C(N)=O)ccc1-c1cccc(CN2C[C@H](O)C[C@@H]2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1.

What is the InChIKey of 4-[(1S)-1-[[(2R,4R)-1-[[3-(4-carbamoyl-2-methylphenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is WYPXYKRKCJEANF-GJECAEJISA-N. The full InChI is InChI=1S/C29H31N3O5/c1-17-12-23(27(30)34)10-11-25(17)22-5-3-4-19(13-22)15-32-16-24(33)14-26(32)28(35)31-18(2)20-6-8-21(9-7-20)29(36)37/h3-13,18,24,26,33H,14-16H2,1-2H3,(H2,30,34)(H,31,35)(H,36,37)/t18-,24+,26+/m0/s1.

What are the key properties of 4-[(1S)-1-[[(2R,4R)-1-[[3-(4-carbamoyl-2-methylphenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]benzoic acid?

4-[(1S)-1-[[(2R,4R)-1-[[3-(4-carbamoyl-2-methylphenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 501.58 g/mol, XLogP of 3.27, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[(2R,4R)-1-[[3-(4-carbamoyl-2-methylphenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 170764122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).