(5S)-5-[(4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptanoic acid

C28H36N2O6S — CID 165091197

About (5S)-5-[(4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptanoic acid

(5S)-5-[(4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptanoic acid (PubChem CID 165091197) has the molecular formula C28H36N2O6S and a molecular weight of 528.67 g/mol. Its IUPAC name is (5S)-5-[(4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptanoic acid.

Molecular Properties

• Compound Name: (5S)-5-[(4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptanoic acid
• PubChem CID: 165091197
• Molecular Formula: C28H36N2O6S
• Molecular Weight: 528.67 g/mol
• Exact Mass: 528.23
• IUPAC Name: (5S)-5-[(4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptanoic acid
• SMILES: Cc1ncsc1-c1ccc([C@H](C)CC(=O)C2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CC(=O)O)C(C)(C)C)cc1
• InChI: InChI=1S/C28H36N2O6S/c1-16(18-6-8-19(9-7-18)26-17(2)29-15-37-26)10-24(33)23-12-21(32)14-30(23)27(36)22(28(3,4)5)11-20(31)13-25(34)35/h6-9,15-16,21-23,32H,10-14H2,1-5H3,(H,34,35)/t16-,21-,22-,23?/m1/s1
• InChIKey: PFFCBSJTUZINCH-FQKMWWRMSA-N
• XLogP: 4.24
• TPSA: 124.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.67
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptanoic acid?

The IUPAC name of (5S)-5-[(4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptanoic acid (CID 165091197) is (5S)-5-[(4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptanoic acid.

What is the SMILES notation for (5S)-5-[(4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptanoic acid?

The canonical SMILES for (5S)-5-[(4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptanoic acid is Cc1ncsc1-c1ccc([C@H](C)CC(=O)C2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CC(=O)O)C(C)(C)C)cc1.

What is the InChIKey of (5S)-5-[(4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptanoic acid?

The InChIKey is PFFCBSJTUZINCH-FQKMWWRMSA-N. The full InChI is InChI=1S/C28H36N2O6S/c1-16(18-6-8-19(9-7-18)26-17(2)29-15-37-26)10-24(33)23-12-21(32)14-30(23)27(36)22(28(3,4)5)11-20(31)13-25(34)35/h6-9,15-16,21-23,32H,10-14H2,1-5H3,(H,34,35)/t16-,21-,22-,23?/m1/s1.

What are the key properties of (5S)-5-[(4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptanoic acid?

(5S)-5-[(4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptanoic acid has a molecular weight of 528.67 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[(4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptanoic acid is sourced from PubChem (CID 165091197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).