N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-[(hydroxyamino)methyl]-2-methyl-4-(methylamino)-4-oxobutyl]benzamide

C25H30N4O5 — CID 57222301

About N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-[(hydroxyamino)methyl]-2-methyl-4-(methylamino)-4-oxobutyl]benzamide

N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-[(hydroxyamino)methyl]-2-methyl-4-(methylamino)-4-oxobutyl]benzamide (PubChem CID 57222301) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-[(hydroxyamino)methyl]-2-methyl-4-(methylamino)-4-oxobutyl]benzamide.

Molecular Properties

• Compound Name: N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-[(hydroxyamino)methyl]-2-methyl-4-(methylamino)-4-oxobutyl]benzamide
• PubChem CID: 57222301
• Molecular Formula: C25H30N4O5
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.22
• IUPAC Name: N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-[(hydroxyamino)methyl]-2-methyl-4-(methylamino)-4-oxobutyl]benzamide
• SMILES: CNC(=O)[C@](Cc1ccccc1)(n1c(O)ccc1O)[C@@](C)(CNO)CNC(=O)c1ccccc1
• InChI: InChI=1S/C25H30N4O5/c1-24(17-28-34,16-27-22(32)19-11-7-4-8-12-19)25(23(33)26-2,15-18-9-5-3-6-10-18)29-20(30)13-14-21(29)31/h3-14,28,30-31,34H,15-17H2,1-2H3,(H,26,33)(H,27,32)/t24-,25+/m1/s1
• InChIKey: KROMAHAVLLWDHK-RPBOFIJWSA-N
• XLogP: 2.00
• TPSA: 135.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-[(hydroxyamino)methyl]-2-methyl-4-(methylamino)-4-oxobutyl]benzamide?

The IUPAC name of N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-[(hydroxyamino)methyl]-2-methyl-4-(methylamino)-4-oxobutyl]benzamide (CID 57222301) is N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-[(hydroxyamino)methyl]-2-methyl-4-(methylamino)-4-oxobutyl]benzamide.

What is the SMILES notation for N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-[(hydroxyamino)methyl]-2-methyl-4-(methylamino)-4-oxobutyl]benzamide?

The canonical SMILES for N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-[(hydroxyamino)methyl]-2-methyl-4-(methylamino)-4-oxobutyl]benzamide is CNC(=O)[C@](Cc1ccccc1)(n1c(O)ccc1O)[C@@](C)(CNO)CNC(=O)c1ccccc1.

What is the InChIKey of N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-[(hydroxyamino)methyl]-2-methyl-4-(methylamino)-4-oxobutyl]benzamide?

The InChIKey is KROMAHAVLLWDHK-RPBOFIJWSA-N. The full InChI is InChI=1S/C25H30N4O5/c1-24(17-28-34,16-27-22(32)19-11-7-4-8-12-19)25(23(33)26-2,15-18-9-5-3-6-10-18)29-20(30)13-14-21(29)31/h3-14,28,30-31,34H,15-17H2,1-2H3,(H,26,33)(H,27,32)/t24-,25+/m1/s1.

What are the key properties of N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-[(hydroxyamino)methyl]-2-methyl-4-(methylamino)-4-oxobutyl]benzamide?

N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-[(hydroxyamino)methyl]-2-methyl-4-(methylamino)-4-oxobutyl]benzamide has a molecular weight of 466.54 g/mol, XLogP of 2.00, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-[(hydroxyamino)methyl]-2-methyl-4-(methylamino)-4-oxobutyl]benzamide is sourced from PubChem (CID 57222301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).