N-[(2S,3R)-3-hydroxy-4-[[2-[hydroxy(methyl)amino]-2-oxoethyl]-propan-2-ylsulfonylamino]-1-phenylbutan-2-yl]-4-(hydroxymethyl)pyridine-2-carboxamide

C23H32N4O7S — CID 58359179

About N-[(2S,3R)-3-hydroxy-4-[[2-[hydroxy(methyl)amino]-2-oxoethyl]-propan-2-ylsulfonylamino]-1-phenylbutan-2-yl]-4-(hydroxymethyl)pyridine-2-carboxamide

N-[(2S,3R)-3-hydroxy-4-[[2-[hydroxy(methyl)amino]-2-oxoethyl]-propan-2-ylsulfonylamino]-1-phenylbutan-2-yl]-4-(hydroxymethyl)pyridine-2-carboxamide (PubChem CID 58359179) has the molecular formula C23H32N4O7S and a molecular weight of 508.60 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[[2-[hydroxy(methyl)amino]-2-oxoethyl]-propan-2-ylsulfonylamino]-1-phenylbutan-2-yl]-4-(hydroxymethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-4-[[2-[hydroxy(methyl)amino]-2-oxoethyl]-propan-2-ylsulfonylamino]-1-phenylbutan-2-yl]-4-(hydroxymethyl)pyridine-2-carboxamide
• PubChem CID: 58359179
• Molecular Formula: C23H32N4O7S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.20
• IUPAC Name: N-[(2S,3R)-3-hydroxy-4-[[2-[hydroxy(methyl)amino]-2-oxoethyl]-propan-2-ylsulfonylamino]-1-phenylbutan-2-yl]-4-(hydroxymethyl)pyridine-2-carboxamide
• SMILES: CC(C)S(=O)(=O)N(CC(=O)N(C)O)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(CO)ccn1
• InChI: InChI=1S/C23H32N4O7S/c1-16(2)35(33,34)27(14-22(30)26(3)32)13-21(29)19(11-17-7-5-4-6-8-17)25-23(31)20-12-18(15-28)9-10-24-20/h4-10,12,16,19,21,28-29,32H,11,13-15H2,1-3H3,(H,25,31)/t19-,21+/m0/s1
• InChIKey: MNYMTPLRPZKYIV-PZJWPPBQSA-N
• XLogP: 0.16
• TPSA: 160.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-4-[[2-[hydroxy(methyl)amino]-2-oxoethyl]-propan-2-ylsulfonylamino]-1-phenylbutan-2-yl]-4-(hydroxymethyl)pyridine-2-carboxamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-4-[[2-[hydroxy(methyl)amino]-2-oxoethyl]-propan-2-ylsulfonylamino]-1-phenylbutan-2-yl]-4-(hydroxymethyl)pyridine-2-carboxamide (CID 58359179) is N-[(2S,3R)-3-hydroxy-4-[[2-[hydroxy(methyl)amino]-2-oxoethyl]-propan-2-ylsulfonylamino]-1-phenylbutan-2-yl]-4-(hydroxymethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[(2S,3R)-3-hydroxy-4-[[2-[hydroxy(methyl)amino]-2-oxoethyl]-propan-2-ylsulfonylamino]-1-phenylbutan-2-yl]-4-(hydroxymethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-[[2-[hydroxy(methyl)amino]-2-oxoethyl]-propan-2-ylsulfonylamino]-1-phenylbutan-2-yl]-4-(hydroxymethyl)pyridine-2-carboxamide is CC(C)S(=O)(=O)N(CC(=O)N(C)O)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(CO)ccn1.

What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-[[2-[hydroxy(methyl)amino]-2-oxoethyl]-propan-2-ylsulfonylamino]-1-phenylbutan-2-yl]-4-(hydroxymethyl)pyridine-2-carboxamide?

The InChIKey is MNYMTPLRPZKYIV-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H32N4O7S/c1-16(2)35(33,34)27(14-22(30)26(3)32)13-21(29)19(11-17-7-5-4-6-8-17)25-23(31)20-12-18(15-28)9-10-24-20/h4-10,12,16,19,21,28-29,32H,11,13-15H2,1-3H3,(H,25,31)/t19-,21+/m0/s1.

What are the key properties of N-[(2S,3R)-3-hydroxy-4-[[2-[hydroxy(methyl)amino]-2-oxoethyl]-propan-2-ylsulfonylamino]-1-phenylbutan-2-yl]-4-(hydroxymethyl)pyridine-2-carboxamide?

N-[(2S,3R)-3-hydroxy-4-[[2-[hydroxy(methyl)amino]-2-oxoethyl]-propan-2-ylsulfonylamino]-1-phenylbutan-2-yl]-4-(hydroxymethyl)pyridine-2-carboxamide has a molecular weight of 508.60 g/mol, XLogP of 0.16, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-hydroxy-4-[[2-[hydroxy(methyl)amino]-2-oxoethyl]-propan-2-ylsulfonylamino]-1-phenylbutan-2-yl]-4-(hydroxymethyl)pyridine-2-carboxamide is sourced from PubChem (CID 58359179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).