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

C29H41BrN4O5S — CID 138693745

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

(2S,4R)-1-[(2S)-2-[3-(4-bromobutoxy)propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 138693745) has the molecular formula C29H41BrN4O5S and a molecular weight of 637.64 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-(4-bromobutoxy)propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[3-(4-bromobutoxy)propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 138693745
• Molecular Formula: C29H41BrN4O5S
• Molecular Weight: 637.64 g/mol
• Exact Mass: 636.20
• IUPAC Name: (2S,4R)-1-[(2S)-2-[3-(4-bromobutoxy)propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCCCBr)C(C)(C)C)cc1
• InChI: InChI=1S/C29H41BrN4O5S/c1-19-25(40-18-32-19)21-9-7-20(8-10-21)16-31-27(37)23-15-22(35)17-34(23)28(38)26(29(2,3)4)33-24(36)11-14-39-13-6-5-12-30/h7-10,18,22-23,26,35H,5-6,11-17H2,1-4H3,(H,31,37)(H,33,36)/t22-,23+,26-/m1/s1
• InChIKey: KPQDNYKDNIATHX-MVERNJQCSA-N
• XLogP: 3.81
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.64
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[(2S)-2-[3-(4-bromobutoxy)propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 138693745) is (2S,4R)-1-[(2S)-2-[3-(4-bromobutoxy)propanoylamino]-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 (2S,4R)-1-[(2S)-2-[3-(4-bromobutoxy)propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

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

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

The InChIKey is KPQDNYKDNIATHX-MVERNJQCSA-N. The full InChI is InChI=1S/C29H41BrN4O5S/c1-19-25(40-18-32-19)21-9-7-20(8-10-21)16-31-27(37)23-15-22(35)17-34(23)28(38)26(29(2,3)4)33-24(36)11-14-39-13-6-5-12-30/h7-10,18,22-23,26,35H,5-6,11-17H2,1-4H3,(H,31,37)(H,33,36)/t22-,23+,26-/m1/s1.

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

(2S,4R)-1-[(2S)-2-[3-(4-bromobutoxy)propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 637.64 g/mol, XLogP of 3.81, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[3-(4-bromobutoxy)propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138693745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).