(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-prop-2-ynoxy-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-(4-oxocyclohexyl)oxyphenyl]methyl]pyrrolidine-2-carboxamide

C33H38N4O7S — CID 166458884

About (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-prop-2-ynoxy-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-(4-oxocyclohexyl)oxyphenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-prop-2-ynoxy-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-(4-oxocyclohexyl)oxyphenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 166458884) has the molecular formula C33H38N4O7S and a molecular weight of 634.76 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-prop-2-ynoxy-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-(4-oxocyclohexyl)oxyphenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-prop-2-ynoxy-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-(4-oxocyclohexyl)oxyphenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 166458884
• Molecular Formula: C33H38N4O7S
• Molecular Weight: 634.76 g/mol
• Exact Mass: 634.25
• IUPAC Name: (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-prop-2-ynoxy-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-(4-oxocyclohexyl)oxyphenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: C#CCOc1cc(C(C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2OC2CCC(=O)CC2)C(C)C)on1
• InChI: InChI=1S/C33H38N4O7S/c1-5-12-42-29-15-28(44-36-29)30(19(2)3)33(41)37-17-24(39)14-26(37)32(40)34-16-22-7-6-21(31-20(4)35-18-45-31)13-27(22)43-25-10-8-23(38)9-11-25/h1,6-7,13,15,18-19,24-26,30,39H,8-12,14,16-17H2,2-4H3,(H,34,40)/t24-,26+,30?/m1/s1
• InChIKey: MUUIQONUKFQFNM-MJAHCGDXSA-N
• XLogP: 4.03
• TPSA: 144.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.76
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-prop-2-ynoxy-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-(4-oxocyclohexyl)oxyphenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-prop-2-ynoxy-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-(4-oxocyclohexyl)oxyphenyl]methyl]pyrrolidine-2-carboxamide (CID 166458884) is (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-prop-2-ynoxy-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-(4-oxocyclohexyl)oxyphenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-prop-2-ynoxy-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-(4-oxocyclohexyl)oxyphenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-prop-2-ynoxy-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-(4-oxocyclohexyl)oxyphenyl]methyl]pyrrolidine-2-carboxamide is C#CCOc1cc(C(C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2OC2CCC(=O)CC2)C(C)C)on1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-prop-2-ynoxy-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-(4-oxocyclohexyl)oxyphenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is MUUIQONUKFQFNM-MJAHCGDXSA-N. The full InChI is InChI=1S/C33H38N4O7S/c1-5-12-42-29-15-28(44-36-29)30(19(2)3)33(41)37-17-24(39)14-26(37)32(40)34-16-22-7-6-21(31-20(4)35-18-45-31)13-27(22)43-25-10-8-23(38)9-11-25/h1,6-7,13,15,18-19,24-26,30,39H,8-12,14,16-17H2,2-4H3,(H,34,40)/t24-,26+,30?/m1/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-prop-2-ynoxy-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-(4-oxocyclohexyl)oxyphenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-prop-2-ynoxy-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-(4-oxocyclohexyl)oxyphenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 634.76 g/mol, XLogP of 4.03, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-prop-2-ynoxy-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-(4-oxocyclohexyl)oxyphenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166458884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).