N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-1-propan-2-ylsulfonylpyrrole-3-carboxamide

C22H26N4O4S3 — CID 154667937

About N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-1-propan-2-ylsulfonylpyrrole-3-carboxamide

N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-1-propan-2-ylsulfonylpyrrole-3-carboxamide (PubChem CID 154667937) has the molecular formula C22H26N4O4S3 and a molecular weight of 506.68 g/mol. Its IUPAC name is N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-1-propan-2-ylsulfonylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-1-propan-2-ylsulfonylpyrrole-3-carboxamide
• PubChem CID: 154667937
• Molecular Formula: C22H26N4O4S3
• Molecular Weight: 506.68 g/mol
• Exact Mass: 506.11
• IUPAC Name: N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-1-propan-2-ylsulfonylpyrrole-3-carboxamide
• SMILES: CSCC[C@H](NC(=O)c1ccn(S(=O)(=O)C(C)C)c1)C(=O)Nc1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C22H26N4O4S3/c1-15(2)33(29,30)26-11-9-17(13-26)20(27)23-18(10-12-31-3)21(28)25-22-24-19(14-32-22)16-7-5-4-6-8-16/h4-9,11,13-15,18H,10,12H2,1-3H3,(H,23,27)(H,24,25,28)/t18-/m0/s1
• InChIKey: NFLGCKHAJJOCHT-SFHVURJKSA-N
• XLogP: 3.69
• TPSA: 110.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.68
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-1-propan-2-ylsulfonylpyrrole-3-carboxamide?

The IUPAC name of N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-1-propan-2-ylsulfonylpyrrole-3-carboxamide (CID 154667937) is N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-1-propan-2-ylsulfonylpyrrole-3-carboxamide.

What is the SMILES notation for N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-1-propan-2-ylsulfonylpyrrole-3-carboxamide?

The canonical SMILES for N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-1-propan-2-ylsulfonylpyrrole-3-carboxamide is CSCC[C@H](NC(=O)c1ccn(S(=O)(=O)C(C)C)c1)C(=O)Nc1nc(-c2ccccc2)cs1.

What is the InChIKey of N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-1-propan-2-ylsulfonylpyrrole-3-carboxamide?

The InChIKey is NFLGCKHAJJOCHT-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N4O4S3/c1-15(2)33(29,30)26-11-9-17(13-26)20(27)23-18(10-12-31-3)21(28)25-22-24-19(14-32-22)16-7-5-4-6-8-16/h4-9,11,13-15,18H,10,12H2,1-3H3,(H,23,27)(H,24,25,28)/t18-/m0/s1.

What are the key properties of N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-1-propan-2-ylsulfonylpyrrole-3-carboxamide?

N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-1-propan-2-ylsulfonylpyrrole-3-carboxamide has a molecular weight of 506.68 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-1-propan-2-ylsulfonylpyrrole-3-carboxamide is sourced from PubChem (CID 154667937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).