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

C33H42N6O6S — CID 166868786

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

(2S,4R)-1-[(2S)-2-[[2-[2-[(4-aminobenzoyl)amino]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 166868786) has the molecular formula C33H42N6O6S and a molecular weight of 650.80 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[2-[(4-aminobenzoyl)amino]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[2-[(4-aminobenzoyl)amino]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 166868786
• Molecular Formula: C33H42N6O6S
• Molecular Weight: 650.80 g/mol
• Exact Mass: 650.29
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[2-[(4-aminobenzoyl)amino]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-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)COCCNC(=O)c2ccc(N)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C33H42N6O6S/c1-20-28(46-19-37-20)22-7-5-21(6-8-22)16-36-31(43)26-15-25(40)17-39(26)32(44)29(33(2,3)4)38-27(41)18-45-14-13-35-30(42)23-9-11-24(34)12-10-23/h5-12,19,25-26,29,40H,13-18,34H2,1-4H3,(H,35,42)(H,36,43)(H,38,41)/t25-,26+,29-/m1/s1
• InChIKey: ADLABONKGSMNAQ-UWPQIUOOSA-N
• XLogP: 2.26
• TPSA: 175.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.80
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[2-[(4-aminobenzoyl)amino]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 166868786) is (2S,4R)-1-[(2S)-2-[[2-[2-[(4-aminobenzoyl)amino]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-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)-2-[[2-[2-[(4-aminobenzoyl)amino]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[2-[(4-aminobenzoyl)amino]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-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)COCCNC(=O)c2ccc(N)cc2)C(C)(C)C)cc1.

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

The InChIKey is ADLABONKGSMNAQ-UWPQIUOOSA-N. The full InChI is InChI=1S/C33H42N6O6S/c1-20-28(46-19-37-20)22-7-5-21(6-8-22)16-36-31(43)26-15-25(40)17-39(26)32(44)29(33(2,3)4)38-27(41)18-45-14-13-35-30(42)23-9-11-24(34)12-10-23/h5-12,19,25-26,29,40H,13-18,34H2,1-4H3,(H,35,42)(H,36,43)(H,38,41)/t25-,26+,29-/m1/s1.

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

(2S,4R)-1-[(2S)-2-[[2-[2-[(4-aminobenzoyl)amino]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 650.80 g/mol, XLogP of 2.26, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[2-[(4-aminobenzoyl)amino]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166868786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).