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

C27H38N4O4S — CID 164535714

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

(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-propan-2-ylphenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 164535714) has the molecular formula C27H38N4O4S and a molecular weight of 514.69 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-propan-2-ylphenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-propan-2-ylphenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 164535714
• Molecular Formula: C27H38N4O4S
• Molecular Weight: 514.69 g/mol
• Exact Mass: 514.26
• IUPAC Name: (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-propan-2-ylphenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1C(C)C)C(C)(C)C
• InChI: InChI=1S/C27H38N4O4S/c1-15(2)21-10-18(23-16(3)29-14-36-23)8-9-19(21)12-28-25(34)22-11-20(33)13-31(22)26(35)24(27(5,6)7)30-17(4)32/h8-10,14-15,20,22,24,33H,11-13H2,1-7H3,(H,28,34)(H,30,32)/t20-,22+,24-/m1/s1
• InChIKey: JTCHVBOJDQGASZ-JCTONOIOSA-N
• XLogP: 3.37
• 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	514.69
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-propan-2-ylphenyl]methyl]pyrrolidine-2-carboxamide (CID 164535714) is (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-propan-2-ylphenyl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-propan-2-ylphenyl]methyl]pyrrolidine-2-carboxamide is CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1C(C)C)C(C)(C)C.

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

The InChIKey is JTCHVBOJDQGASZ-JCTONOIOSA-N. The full InChI is InChI=1S/C27H38N4O4S/c1-15(2)21-10-18(23-16(3)29-14-36-23)8-9-19(21)12-28-25(34)22-11-20(33)13-31(22)26(35)24(27(5,6)7)30-17(4)32/h8-10,14-15,20,22,24,33H,11-13H2,1-7H3,(H,28,34)(H,30,32)/t20-,22+,24-/m1/s1.

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

(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-propan-2-ylphenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 514.69 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-propan-2-ylphenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 164535714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).