(13S)-13-[(2R,4S)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-14,14-dimethyl-11-oxopentadecanoic acid

C35H50N2O6S — CID 159670494

About (13S)-13-[(2R,4S)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-14,14-dimethyl-11-oxopentadecanoic acid

(13S)-13-[(2R,4S)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-14,14-dimethyl-11-oxopentadecanoic acid (PubChem CID 159670494) has the molecular formula C35H50N2O6S and a molecular weight of 626.86 g/mol. Its IUPAC name is (13S)-13-[(2R,4S)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-14,14-dimethyl-11-oxopentadecanoic acid.

Molecular Properties

• Compound Name: (13S)-13-[(2R,4S)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-14,14-dimethyl-11-oxopentadecanoic acid
• PubChem CID: 159670494
• Molecular Formula: C35H50N2O6S
• Molecular Weight: 626.86 g/mol
• Exact Mass: 626.34
• IUPAC Name: (13S)-13-[(2R,4S)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-14,14-dimethyl-11-oxopentadecanoic acid
• SMILES: Cc1ncsc1-c1ccc(CCC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@@H](CC(=O)CCCCCCCCCC(=O)O)C(C)(C)C)cc1
• InChI: InChI=1S/C35H50N2O6S/c1-24-33(44-23-36-24)26-17-14-25(15-18-26)16-19-31(40)30-21-28(39)22-37(30)34(43)29(35(2,3)4)20-27(38)12-10-8-6-5-7-9-11-13-32(41)42/h14-15,17-18,23,28-30,39H,5-13,16,19-22H2,1-4H3,(H,41,42)/t28-,29+,30+/m0/s1
• InChIKey: LMUBNTBJHHYRHP-FRXPANAUSA-N
• XLogP: 6.80
• TPSA: 124.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.86
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
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 (13S)-13-[(2R,4S)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-14,14-dimethyl-11-oxopentadecanoic acid?

The IUPAC name of (13S)-13-[(2R,4S)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-14,14-dimethyl-11-oxopentadecanoic acid (CID 159670494) is (13S)-13-[(2R,4S)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-14,14-dimethyl-11-oxopentadecanoic acid.

What is the SMILES notation for (13S)-13-[(2R,4S)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-14,14-dimethyl-11-oxopentadecanoic acid?

The canonical SMILES for (13S)-13-[(2R,4S)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-14,14-dimethyl-11-oxopentadecanoic acid is Cc1ncsc1-c1ccc(CCC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@@H](CC(=O)CCCCCCCCCC(=O)O)C(C)(C)C)cc1.

What is the InChIKey of (13S)-13-[(2R,4S)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-14,14-dimethyl-11-oxopentadecanoic acid?

The InChIKey is LMUBNTBJHHYRHP-FRXPANAUSA-N. The full InChI is InChI=1S/C35H50N2O6S/c1-24-33(44-23-36-24)26-17-14-25(15-18-26)16-19-31(40)30-21-28(39)22-37(30)34(43)29(35(2,3)4)20-27(38)12-10-8-6-5-7-9-11-13-32(41)42/h14-15,17-18,23,28-30,39H,5-13,16,19-22H2,1-4H3,(H,41,42)/t28-,29+,30+/m0/s1.

What are the key properties of (13S)-13-[(2R,4S)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-14,14-dimethyl-11-oxopentadecanoic acid?

(13S)-13-[(2R,4S)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-14,14-dimethyl-11-oxopentadecanoic acid has a molecular weight of 626.86 g/mol, XLogP of 6.80, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (13S)-13-[(2R,4S)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-14,14-dimethyl-11-oxopentadecanoic acid is sourced from PubChem (CID 159670494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).