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

C27H37FN4O5S — CID 171105414

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

(2S,4R)-1-[(2S)-2-(5-fluoropentanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 171105414) has the molecular formula C27H37FN4O5S and a molecular weight of 548.68 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(5-fluoropentanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-(5-fluoropentanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 171105414
• Molecular Formula: C27H37FN4O5S
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.25
• IUPAC Name: (2S,4R)-1-[(2S)-2-(5-fluoropentanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-hydroxy-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)CCCCF)C(C)(C)C)c(O)c1
• InChI: InChI=1S/C27H37FN4O5S/c1-16-23(38-15-30-16)17-8-9-18(21(34)11-17)13-29-25(36)20-12-19(33)14-32(20)26(37)24(27(2,3)4)31-22(35)7-5-6-10-28/h8-9,11,15,19-20,24,33-34H,5-7,10,12-14H2,1-4H3,(H,29,36)(H,31,35)/t19-,20+,24-/m1/s1
• InChIKey: WWKBBAJPHPCADZ-JXALWOEJSA-N
• XLogP: 3.07
• TPSA: 131.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[(2S)-2-(5-fluoropentanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 171105414) is (2S,4R)-1-[(2S)-2-(5-fluoropentanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[(2S)-2-(5-fluoropentanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-hydroxy-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)CCCCF)C(C)(C)C)c(O)c1.

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

The InChIKey is WWKBBAJPHPCADZ-JXALWOEJSA-N. The full InChI is InChI=1S/C27H37FN4O5S/c1-16-23(38-15-30-16)17-8-9-18(21(34)11-17)13-29-25(36)20-12-19(33)14-32(20)26(37)24(27(2,3)4)31-22(35)7-5-6-10-28/h8-9,11,15,19-20,24,33-34H,5-7,10,12-14H2,1-4H3,(H,29,36)(H,31,35)/t19-,20+,24-/m1/s1.

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

(2S,4R)-1-[(2S)-2-(5-fluoropentanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 548.68 g/mol, XLogP of 3.07, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-(5-fluoropentanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171105414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).