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

C28H39N5O5S — CID 176725792

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

(2S)-1-[2-(4-acetamidobutanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 176725792) has the molecular formula C28H39N5O5S and a molecular weight of 557.72 g/mol. Its IUPAC name is (2S)-1-[2-(4-acetamidobutanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-(4-acetamidobutanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 176725792
• Molecular Formula: C28H39N5O5S
• Molecular Weight: 557.72 g/mol
• Exact Mass: 557.27
• IUPAC Name: (2S)-1-[2-(4-acetamidobutanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)NCCCC(=O)NC(C(=O)N1CC(O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
• InChI: InChI=1S/C28H39N5O5S/c1-17-24(39-16-31-17)20-10-8-19(9-11-20)14-30-26(37)22-13-21(35)15-33(22)27(38)25(28(3,4)5)32-23(36)7-6-12-29-18(2)34/h8-11,16,21-22,25,35H,6-7,12-15H2,1-5H3,(H,29,34)(H,30,37)(H,32,36)/t21?,22-,25?/m0/s1
• InChIKey: WAMYJFPXUQGEPI-YGWFNULRSA-N
• XLogP: 2.14
• TPSA: 140.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.72
LogP ≤ 5	2.14
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)-1-[2-(4-acetamidobutanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-(4-acetamidobutanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 176725792) is (2S)-1-[2-(4-acetamidobutanoylamino)-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)-1-[2-(4-acetamidobutanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-(4-acetamidobutanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC(=O)NCCCC(=O)NC(C(=O)N1CC(O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.

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

The InChIKey is WAMYJFPXUQGEPI-YGWFNULRSA-N. The full InChI is InChI=1S/C28H39N5O5S/c1-17-24(39-16-31-17)20-10-8-19(9-11-20)14-30-26(37)22-13-21(35)15-33(22)27(38)25(28(3,4)5)32-23(36)7-6-12-29-18(2)34/h8-11,16,21-22,25,35H,6-7,12-15H2,1-5H3,(H,29,34)(H,30,37)(H,32,36)/t21?,22-,25?/m0/s1.

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

(2S)-1-[2-(4-acetamidobutanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 557.72 g/mol, XLogP of 2.14, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-(4-acetamidobutanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176725792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).