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

C26H33IN4O4S — CID 166918215

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

(2S,4R)-4-hydroxy-1-[(2S)-2-[(1-iodocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 166918215) has the molecular formula C26H33IN4O4S and a molecular weight of 624.55 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[(1-iodocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[(1-iodocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 166918215
• Molecular Formula: C26H33IN4O4S
• Molecular Weight: 624.55 g/mol
• Exact Mass: 624.13
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[(1-iodocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-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)C2(I)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C26H33IN4O4S/c1-15-20(36-14-29-15)17-7-5-16(6-8-17)12-28-22(33)19-11-18(32)13-31(19)23(34)21(25(2,3)4)30-24(35)26(27)9-10-26/h5-8,14,18-19,21,32H,9-13H2,1-4H3,(H,28,33)(H,30,35)/t18-,19+,21-/m1/s1
• InChIKey: RJJCYSLXAZFETA-SVFBPWRDSA-N
• XLogP: 3.20
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.55
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[(1-iodocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 166918215) is (2S,4R)-4-hydroxy-1-[(2S)-2-[(1-iodocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-2-[(1-iodocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-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)C2(I)CC2)C(C)(C)C)cc1.

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

The InChIKey is RJJCYSLXAZFETA-SVFBPWRDSA-N. The full InChI is InChI=1S/C26H33IN4O4S/c1-15-20(36-14-29-15)17-7-5-16(6-8-17)12-28-22(33)19-11-18(32)13-31(19)23(34)21(25(2,3)4)30-24(35)26(27)9-10-26/h5-8,14,18-19,21,32H,9-13H2,1-4H3,(H,28,33)(H,30,35)/t18-,19+,21-/m1/s1.

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

(2S,4R)-4-hydroxy-1-[(2S)-2-[(1-iodocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 624.55 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2S)-2-[(1-iodocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166918215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).