(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(triazol-1-yl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C27H35N7O4S — CID 175815840

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(triazol-1-yl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(triazol-1-yl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 175815840) has the molecular formula C27H35N7O4S and a molecular weight of 553.69 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(triazol-1-yl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(triazol-1-yl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 175815840
• Molecular Formula: C27H35N7O4S
• Molecular Weight: 553.69 g/mol
• Exact Mass: 553.25
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(triazol-1-yl)propanoylamino]butanoyl]-4-hydroxy-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)CCn2ccnn2)C(C)(C)C)cc1
• InChI: InChI=1S/C27H35N7O4S/c1-17-23(39-16-29-17)19-7-5-18(6-8-19)14-28-25(37)21-13-20(35)15-34(21)26(38)24(27(2,3)4)31-22(36)9-11-33-12-10-30-32-33/h5-8,10,12,16,20-21,24,35H,9,11,13-15H2,1-4H3,(H,28,37)(H,31,36)/t20-,21+,24-/m1/s1
• InChIKey: ULLNOFXIWGUCGH-ZFGGDYGUSA-N
• XLogP: 1.91
• TPSA: 142.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.69
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(triazol-1-yl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 175815840) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(triazol-1-yl)propanoylamino]butanoyl]-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-[(2S)-3,3-dimethyl-2-[3-(triazol-1-yl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(triazol-1-yl)propanoylamino]butanoyl]-4-hydroxy-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)CCn2ccnn2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(triazol-1-yl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is ULLNOFXIWGUCGH-ZFGGDYGUSA-N. The full InChI is InChI=1S/C27H35N7O4S/c1-17-23(39-16-29-17)19-7-5-18(6-8-19)14-28-25(37)21-13-20(35)15-34(21)26(38)24(27(2,3)4)31-22(36)9-11-33-12-10-30-32-33/h5-8,10,12,16,20-21,24,35H,9,11,13-15H2,1-4H3,(H,28,37)(H,31,36)/t20-,21+,24-/m1/s1.

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

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(triazol-1-yl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 553.69 g/mol, XLogP of 1.91, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(triazol-1-yl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175815840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).