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

C30H36N4O4S — CID 122529112

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]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-[(2-phenylacetyl)amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122529112) has the molecular formula C30H36N4O4S and a molecular weight of 548.71 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]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-[(2-phenylacetyl)amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 122529112
• Molecular Formula: C30H36N4O4S
• Molecular Weight: 548.71 g/mol
• Exact Mass: 548.25
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]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)Cc2ccccc2)C(C)(C)C)cc1
• InChI: InChI=1S/C30H36N4O4S/c1-19-26(39-18-32-19)22-12-10-21(11-13-22)16-31-28(37)24-15-23(35)17-34(24)29(38)27(30(2,3)4)33-25(36)14-20-8-6-5-7-9-20/h5-13,18,23-24,27,35H,14-17H2,1-4H3,(H,31,37)(H,33,36)/t23-,24+,27-/m1/s1
• InChIKey: GAUPKVQHAPDXDP-ONBPZOJHSA-N
• XLogP: 3.47
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.71
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]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-[(2-phenylacetyl)amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 122529112) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]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-[(2-phenylacetyl)amino]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-[(2-phenylacetyl)amino]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)Cc2ccccc2)C(C)(C)C)cc1.

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

The InChIKey is GAUPKVQHAPDXDP-ONBPZOJHSA-N. The full InChI is InChI=1S/C30H36N4O4S/c1-19-26(39-18-32-19)22-12-10-21(11-13-22)16-31-28(37)24-15-23(35)17-34(24)29(38)27(30(2,3)4)33-25(36)14-20-8-6-5-7-9-20/h5-13,18,23-24,27,35H,14-17H2,1-4H3,(H,31,37)(H,33,36)/t23-,24+,27-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]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-[(2-phenylacetyl)amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 548.71 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122529112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).