(2R,4S)-1-[(2R)-2-[(4-butoxy-4-hydroxybutanoyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C30H44N4O6S — CID 170276495

About (2R,4S)-1-[(2R)-2-[(4-butoxy-4-hydroxybutanoyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2R,4S)-1-[(2R)-2-[(4-butoxy-4-hydroxybutanoyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 170276495) has the molecular formula C30H44N4O6S and a molecular weight of 588.77 g/mol. Its IUPAC name is (2R,4S)-1-[(2R)-2-[(4-butoxy-4-hydroxybutanoyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4S)-1-[(2R)-2-[(4-butoxy-4-hydroxybutanoyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 170276495
• Molecular Formula: C30H44N4O6S
• Molecular Weight: 588.77 g/mol
• Exact Mass: 588.30
• IUPAC Name: (2R,4S)-1-[(2R)-2-[(4-butoxy-4-hydroxybutanoyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CCCCOC(O)CCC(=O)N[C@@H](C(=O)N1C[C@@H](O)C[C@@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
• InChI: InChI=1S/C30H44N4O6S/c1-6-7-14-40-25(37)13-12-24(36)33-27(30(3,4)5)29(39)34-17-22(35)15-23(34)28(38)31-16-20-8-10-21(11-9-20)26-19(2)32-18-41-26/h8-11,18,22-23,25,27,35,37H,6-7,12-17H2,1-5H3,(H,31,38)(H,33,36)/t22-,23+,25?,27-/m0/s1
• InChIKey: ULAUTPZVXGWASN-JYVSNMONSA-N
• XLogP: 3.14
• TPSA: 141.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.77
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[(2R)-2-[(4-butoxy-4-hydroxybutanoyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,4S)-1-[(2R)-2-[(4-butoxy-4-hydroxybutanoyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 170276495) is (2R,4S)-1-[(2R)-2-[(4-butoxy-4-hydroxybutanoyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2R,4S)-1-[(2R)-2-[(4-butoxy-4-hydroxybutanoyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CCCCOC(O)CCC(=O)N[C@@H](C(=O)N1C[C@@H](O)C[C@@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.

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

The InChIKey is ULAUTPZVXGWASN-JYVSNMONSA-N. The full InChI is InChI=1S/C30H44N4O6S/c1-6-7-14-40-25(37)13-12-24(36)33-27(30(3,4)5)29(39)34-17-22(35)15-23(34)28(38)31-16-20-8-10-21(11-9-20)26-19(2)32-18-41-26/h8-11,18,22-23,25,27,35,37H,6-7,12-17H2,1-5H3,(H,31,38)(H,33,36)/t22-,23+,25?,27-/m0/s1.

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

(2R,4S)-1-[(2R)-2-[(4-butoxy-4-hydroxybutanoyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 588.77 g/mol, XLogP of 3.14, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-1-[(2R)-2-[(4-butoxy-4-hydroxybutanoyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170276495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).