(8S)-8-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-9,9-dimethyl-6-oxodecanoic acid

C29H39N3O6S — CID 163791696

About (8S)-8-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-9,9-dimethyl-6-oxodecanoic acid

(8S)-8-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-9,9-dimethyl-6-oxodecanoic acid (PubChem CID 163791696) has the molecular formula C29H39N3O6S and a molecular weight of 557.71 g/mol. Its IUPAC name is (8S)-8-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-9,9-dimethyl-6-oxodecanoic acid.

Molecular Properties

• Compound Name: (8S)-8-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-9,9-dimethyl-6-oxodecanoic acid
• PubChem CID: 163791696
• Molecular Formula: C29H39N3O6S
• Molecular Weight: 557.71 g/mol
• Exact Mass: 557.26
• IUPAC Name: (8S)-8-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-9,9-dimethyl-6-oxodecanoic acid
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCCC(=O)O)C(C)(C)C)cc1
• InChI: InChI=1S/C29H39N3O6S/c1-18-26(39-17-31-18)20-11-9-19(10-12-20)15-30-27(37)24-14-22(34)16-32(24)28(38)23(29(2,3)4)13-21(33)7-5-6-8-25(35)36/h9-12,17,22-24,34H,5-8,13-16H2,1-4H3,(H,30,37)(H,35,36)/t22-,23-,24+/m1/s1
• InChIKey: OLRYHRHEGKPXMS-SMIHKQSGSA-N
• XLogP: 3.96
• TPSA: 136.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.71
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S)-8-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-9,9-dimethyl-6-oxodecanoic acid?

The IUPAC name of (8S)-8-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-9,9-dimethyl-6-oxodecanoic acid (CID 163791696) is (8S)-8-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-9,9-dimethyl-6-oxodecanoic acid.

What is the SMILES notation for (8S)-8-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-9,9-dimethyl-6-oxodecanoic acid?

The canonical SMILES for (8S)-8-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-9,9-dimethyl-6-oxodecanoic acid is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCCC(=O)O)C(C)(C)C)cc1.

What is the InChIKey of (8S)-8-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-9,9-dimethyl-6-oxodecanoic acid?

The InChIKey is OLRYHRHEGKPXMS-SMIHKQSGSA-N. The full InChI is InChI=1S/C29H39N3O6S/c1-18-26(39-17-31-18)20-11-9-19(10-12-20)15-30-27(37)24-14-22(34)16-32(24)28(38)23(29(2,3)4)13-21(33)7-5-6-8-25(35)36/h9-12,17,22-24,34H,5-8,13-16H2,1-4H3,(H,30,37)(H,35,36)/t22-,23-,24+/m1/s1.

What are the key properties of (8S)-8-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-9,9-dimethyl-6-oxodecanoic acid?

(8S)-8-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-9,9-dimethyl-6-oxodecanoic acid has a molecular weight of 557.71 g/mol, XLogP of 3.96, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-8-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-9,9-dimethyl-6-oxodecanoic acid is sourced from PubChem (CID 163791696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).