(2S,4R)-4-hydroxy-1-[2-(6-hydroxyhexanoylamino)-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C29H42N4O5S — CID 170330058

About (2S,4R)-4-hydroxy-1-[2-(6-hydroxyhexanoylamino)-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[2-(6-hydroxyhexanoylamino)-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 170330058) has the molecular formula C29H42N4O5S and a molecular weight of 558.75 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[2-(6-hydroxyhexanoylamino)-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[2-(6-hydroxyhexanoylamino)-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170330058
• Molecular Formula: C29H42N4O5S
• Molecular Weight: 558.75 g/mol
• Exact Mass: 558.29
• IUPAC Name: (2S,4R)-4-hydroxy-1-[2-(6-hydroxyhexanoylamino)-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCCCO)C(C)(C)C)cc1
• InChI: InChI=1S/C29H42N4O5S/c1-18(20-10-12-21(13-11-20)25-19(2)30-17-39-25)31-27(37)23-15-22(35)16-33(23)28(38)26(29(3,4)5)32-24(36)9-7-6-8-14-34/h10-13,17-18,22-23,26,34-35H,6-9,14-16H2,1-5H3,(H,31,37)(H,32,36)/t18?,22-,23+,26?/m1/s1
• InChIKey: PMRLIFXTEFJTCQ-QCMMMQOVSA-N
• XLogP: 3.34
• TPSA: 131.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.75
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	4
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 (2S,4R)-4-hydroxy-1-[2-(6-hydroxyhexanoylamino)-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[2-(6-hydroxyhexanoylamino)-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 170330058) is (2S,4R)-4-hydroxy-1-[2-(6-hydroxyhexanoylamino)-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-[2-(6-hydroxyhexanoylamino)-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[2-(6-hydroxyhexanoylamino)-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCCCO)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[2-(6-hydroxyhexanoylamino)-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is PMRLIFXTEFJTCQ-QCMMMQOVSA-N. The full InChI is InChI=1S/C29H42N4O5S/c1-18(20-10-12-21(13-11-20)25-19(2)30-17-39-25)31-27(37)23-15-22(35)16-33(23)28(38)26(29(3,4)5)32-24(36)9-7-6-8-14-34/h10-13,17-18,22-23,26,34-35H,6-9,14-16H2,1-5H3,(H,31,37)(H,32,36)/t18?,22-,23+,26?/m1/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[2-(6-hydroxyhexanoylamino)-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[2-(6-hydroxyhexanoylamino)-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 558.75 g/mol, XLogP of 3.34, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[2-(6-hydroxyhexanoylamino)-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170330058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).