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

C23H30N4O4S2 — CID 146420428

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

(2S,4R)-1-[(2R)-2-(butanoylamino)-3-sulfanylpropanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 146420428) has the molecular formula C23H30N4O4S2 and a molecular weight of 490.65 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-(butanoylamino)-3-sulfanylpropanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-2-(butanoylamino)-3-sulfanylpropanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 146420428
• Molecular Formula: C23H30N4O4S2
• Molecular Weight: 490.65 g/mol
• Exact Mass: 490.17
• IUPAC Name: (2S,4R)-1-[(2R)-2-(butanoylamino)-3-sulfanylpropanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CCCC(=O)N[C@@H](CS)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
• InChI: InChI=1S/C23H30N4O4S2/c1-3-4-20(29)26-18(12-32)23(31)27-11-17(28)9-19(27)22(30)24-10-15-5-7-16(8-6-15)21-14(2)25-13-33-21/h5-8,13,17-19,28,32H,3-4,9-12H2,1-2H3,(H,24,30)(H,26,29)/t17-,18+,19+/m1/s1
• InChIKey: BRVPJXWJPBZUMM-QYZOEREBSA-N
• XLogP: 1.91
• TPSA: 111.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.65
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[(2R)-2-(butanoylamino)-3-sulfanylpropanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 146420428) is (2S,4R)-1-[(2R)-2-(butanoylamino)-3-sulfanylpropanoyl]-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-[(2R)-2-(butanoylamino)-3-sulfanylpropanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2R)-2-(butanoylamino)-3-sulfanylpropanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CCCC(=O)N[C@@H](CS)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1.

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

The InChIKey is BRVPJXWJPBZUMM-QYZOEREBSA-N. The full InChI is InChI=1S/C23H30N4O4S2/c1-3-4-20(29)26-18(12-32)23(31)27-11-17(28)9-19(27)22(30)24-10-15-5-7-16(8-6-15)21-14(2)25-13-33-21/h5-8,13,17-19,28,32H,3-4,9-12H2,1-2H3,(H,24,30)(H,26,29)/t17-,18+,19+/m1/s1.

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

(2S,4R)-1-[(2R)-2-(butanoylamino)-3-sulfanylpropanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 490.65 g/mol, XLogP of 1.91, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-(butanoylamino)-3-sulfanylpropanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146420428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).