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

C24H32N4O4S — CID 122529190

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

(2S,4R)-1-[2-[acetyl(methyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122529190) has the molecular formula C24H32N4O4S and a molecular weight of 472.61 g/mol. Its IUPAC name is (2S,4R)-1-[2-[acetyl(methyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[acetyl(methyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 122529190
• Molecular Formula: C24H32N4O4S
• Molecular Weight: 472.61 g/mol
• Exact Mass: 472.21
• IUPAC Name: (2S,4R)-1-[2-[acetyl(methyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)N(C)C(C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)C
• InChI: InChI=1S/C24H32N4O4S/c1-14(2)21(27(5)16(4)29)24(32)28-12-19(30)10-20(28)23(31)25-11-17-6-8-18(9-7-17)22-15(3)26-13-33-22/h6-9,13-14,19-21,30H,10-12H2,1-5H3,(H,25,31)/t19-,20+,21?/m1/s1
• InChIKey: BCQQTYRJCKNNEA-PDYHCXRVSA-N
• XLogP: 2.20
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.61
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[2-[acetyl(methyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 122529190) is (2S,4R)-1-[2-[acetyl(methyl)amino]-3-methylbutanoyl]-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-[2-[acetyl(methyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

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

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

The InChIKey is BCQQTYRJCKNNEA-PDYHCXRVSA-N. The full InChI is InChI=1S/C24H32N4O4S/c1-14(2)21(27(5)16(4)29)24(32)28-12-19(30)10-20(28)23(31)25-11-17-6-8-18(9-7-17)22-15(3)26-13-33-22/h6-9,13-14,19-21,30H,10-12H2,1-5H3,(H,25,31)/t19-,20+,21?/m1/s1.

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

(2S,4R)-1-[2-[acetyl(methyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 472.61 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[acetyl(methyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122529190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).