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

C26H36N4O4S — CID 155400974

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

(2S,4R)-1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide (PubChem CID 155400974) has the molecular formula C26H36N4O4S and a molecular weight of 500.67 g/mol. Its IUPAC name is (2S,4R)-1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide
• PubChem CID: 155400974
• Molecular Formula: C26H36N4O4S
• Molecular Weight: 500.67 g/mol
• Exact Mass: 500.25
• IUPAC Name: (2S,4R)-1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide
• SMILES: CC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(NC(C)=O)C(C)(C)C)c1ccc(-c2scnc2C)cc1
• InChI: InChI=1S/C26H36N4O4S/c1-7-20(17-8-10-18(11-9-17)22-15(2)27-14-35-22)29-24(33)21-12-19(32)13-30(21)25(34)23(26(4,5)6)28-16(3)31/h8-11,14,19-21,23,32H,7,12-13H2,1-6H3,(H,28,31)(H,29,33)/t19-,20+,21+,23?/m1/s1
• InChIKey: LGMFQXBOMNNQQC-NSRDPVEOSA-N
• XLogP: 3.20
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.67
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide (CID 155400974) is (2S,4R)-1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide is CC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(NC(C)=O)C(C)(C)C)c1ccc(-c2scnc2C)cc1.

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

The InChIKey is LGMFQXBOMNNQQC-NSRDPVEOSA-N. The full InChI is InChI=1S/C26H36N4O4S/c1-7-20(17-8-10-18(11-9-17)22-15(2)27-14-35-22)29-24(33)21-12-19(32)13-30(21)25(34)23(26(4,5)6)28-16(3)31/h8-11,14,19-21,23,32H,7,12-13H2,1-6H3,(H,28,31)(H,29,33)/t19-,20+,21+,23?/m1/s1.

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

(2S,4R)-1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide has a molecular weight of 500.67 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)-1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155400974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).