(2S,4S)-4-chloro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carboxylic acid

C24H24ClF3N2O6 — CID 139813728

About (2S,4S)-4-chloro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-chloro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 139813728) has the molecular formula C24H24ClF3N2O6 and a molecular weight of 528.91 g/mol. Its IUPAC name is (2S,4S)-4-chloro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-4-chloro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 139813728
• Molecular Formula: C24H24ClF3N2O6
• Molecular Weight: 528.91 g/mol
• Exact Mass: 528.13
• IUPAC Name: (2S,4S)-4-chloro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carboxylic acid
• SMILES: Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)O
• InChI: InChI=1S/C24H24ClF3N2O6/c1-12-16(3-2-4-19(12)31)21(33)29-17(9-13-5-7-14(8-6-13)24(26,27)28)20(32)22(34)30-11-15(25)10-18(30)23(35)36/h2-8,15,17-18,20,31-32H,9-11H2,1H3,(H,29,33)(H,35,36)/t15-,17-,18-,20-/m0/s1
• InChIKey: WVGZEUBJJRDMBZ-CAIZAGQASA-N
• XLogP: 2.71
• TPSA: 127.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.91
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-chloro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4S)-4-chloro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carboxylic acid (CID 139813728) is (2S,4S)-4-chloro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4S)-4-chloro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4S)-4-chloro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carboxylic acid is Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)O.

What is the InChIKey of (2S,4S)-4-chloro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is WVGZEUBJJRDMBZ-CAIZAGQASA-N. The full InChI is InChI=1S/C24H24ClF3N2O6/c1-12-16(3-2-4-19(12)31)21(33)29-17(9-13-5-7-14(8-6-13)24(26,27)28)20(32)22(34)30-11-15(25)10-18(30)23(35)36/h2-8,15,17-18,20,31-32H,9-11H2,1H3,(H,29,33)(H,35,36)/t15-,17-,18-,20-/m0/s1.

What are the key properties of (2S,4S)-4-chloro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carboxylic acid?

(2S,4S)-4-chloro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 528.91 g/mol, XLogP of 2.71, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-chloro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139813728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).