N-[(2S,3R)-4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl-(2-hydroxypropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-methylpyridine-2-carboxamide

C25H32N4O5S2 — CID 58359104

About N-[(2S,3R)-4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl-(2-hydroxypropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-methylpyridine-2-carboxamide

N-[(2S,3R)-4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl-(2-hydroxypropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-methylpyridine-2-carboxamide (PubChem CID 58359104) has the molecular formula C25H32N4O5S2 and a molecular weight of 532.69 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl-(2-hydroxypropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl-(2-hydroxypropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-methylpyridine-2-carboxamide
• PubChem CID: 58359104
• Molecular Formula: C25H32N4O5S2
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.18
• IUPAC Name: N-[(2S,3R)-4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl-(2-hydroxypropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-methylpyridine-2-carboxamide
• SMILES: Cc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)O)S(=O)(=O)c2sc(C)nc2C)n1
• InChI: InChI=1S/C25H32N4O5S2/c1-16-9-8-12-21(26-16)24(32)28-22(13-20-10-6-5-7-11-20)23(31)15-29(14-17(2)30)36(33,34)25-18(3)27-19(4)35-25/h5-12,17,22-23,30-31H,13-15H2,1-4H3,(H,28,32)/t17?,22-,23+/m0/s1
• InChIKey: YDKLGSXUUUOFBM-VBMOORDVSA-N
• XLogP: 2.24
• TPSA: 132.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl-(2-hydroxypropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-methylpyridine-2-carboxamide?

The IUPAC name of N-[(2S,3R)-4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl-(2-hydroxypropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-methylpyridine-2-carboxamide (CID 58359104) is N-[(2S,3R)-4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl-(2-hydroxypropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-methylpyridine-2-carboxamide.

What is the SMILES notation for N-[(2S,3R)-4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl-(2-hydroxypropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-methylpyridine-2-carboxamide?

The canonical SMILES for N-[(2S,3R)-4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl-(2-hydroxypropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-methylpyridine-2-carboxamide is Cc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)O)S(=O)(=O)c2sc(C)nc2C)n1.

What is the InChIKey of N-[(2S,3R)-4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl-(2-hydroxypropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-methylpyridine-2-carboxamide?

The InChIKey is YDKLGSXUUUOFBM-VBMOORDVSA-N. The full InChI is InChI=1S/C25H32N4O5S2/c1-16-9-8-12-21(26-16)24(32)28-22(13-20-10-6-5-7-11-20)23(31)15-29(14-17(2)30)36(33,34)25-18(3)27-19(4)35-25/h5-12,17,22-23,30-31H,13-15H2,1-4H3,(H,28,32)/t17?,22-,23+/m0/s1.

What are the key properties of N-[(2S,3R)-4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl-(2-hydroxypropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-methylpyridine-2-carboxamide?

N-[(2S,3R)-4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl-(2-hydroxypropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-methylpyridine-2-carboxamide has a molecular weight of 532.69 g/mol, XLogP of 2.24, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl-(2-hydroxypropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 58359104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).