(14S)-14-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-15,15-dimethyl-12-oxohexadecanoic acid

C35H51N3O6S — CID 158381063

About (14S)-14-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-15,15-dimethyl-12-oxohexadecanoic acid

(14S)-14-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-15,15-dimethyl-12-oxohexadecanoic acid (PubChem CID 158381063) has the molecular formula C35H51N3O6S and a molecular weight of 641.88 g/mol. Its IUPAC name is (14S)-14-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-15,15-dimethyl-12-oxohexadecanoic acid.

Molecular Properties

• Compound Name: (14S)-14-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-15,15-dimethyl-12-oxohexadecanoic acid
• PubChem CID: 158381063
• Molecular Formula: C35H51N3O6S
• Molecular Weight: 641.88 g/mol
• Exact Mass: 641.35
• IUPAC Name: (14S)-14-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-15,15-dimethyl-12-oxohexadecanoic acid
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCCCCCCCCC(=O)O)C(C)(C)C)cc1
• InChI: InChI=1S/C35H51N3O6S/c1-24-32(45-23-37-24)26-17-15-25(16-18-26)21-36-33(43)30-20-28(40)22-38(30)34(44)29(35(2,3)4)19-27(39)13-11-9-7-5-6-8-10-12-14-31(41)42/h15-18,23,28-30,40H,5-14,19-22H2,1-4H3,(H,36,43)(H,41,42)/t28-,29-,30+/m1/s1
• InChIKey: SOYKUTMLGMWUJQ-OCBJUFRSSA-N
• XLogP: 6.30
• TPSA: 136.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.88
LogP ≤ 5	6.30
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 (14S)-14-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-15,15-dimethyl-12-oxohexadecanoic acid?

The IUPAC name of (14S)-14-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-15,15-dimethyl-12-oxohexadecanoic acid (CID 158381063) is (14S)-14-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-15,15-dimethyl-12-oxohexadecanoic acid.

What is the SMILES notation for (14S)-14-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-15,15-dimethyl-12-oxohexadecanoic acid?

The canonical SMILES for (14S)-14-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-15,15-dimethyl-12-oxohexadecanoic acid is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCCCCCCCCC(=O)O)C(C)(C)C)cc1.

What is the InChIKey of (14S)-14-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-15,15-dimethyl-12-oxohexadecanoic acid?

The InChIKey is SOYKUTMLGMWUJQ-OCBJUFRSSA-N. The full InChI is InChI=1S/C35H51N3O6S/c1-24-32(45-23-37-24)26-17-15-25(16-18-26)21-36-33(43)30-20-28(40)22-38(30)34(44)29(35(2,3)4)19-27(39)13-11-9-7-5-6-8-10-12-14-31(41)42/h15-18,23,28-30,40H,5-14,19-22H2,1-4H3,(H,36,43)(H,41,42)/t28-,29-,30+/m1/s1.

What are the key properties of (14S)-14-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-15,15-dimethyl-12-oxohexadecanoic acid?

(14S)-14-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-15,15-dimethyl-12-oxohexadecanoic acid has a molecular weight of 641.88 g/mol, XLogP of 6.30, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (14S)-14-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-15,15-dimethyl-12-oxohexadecanoic acid is sourced from PubChem (CID 158381063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).