N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]phenyl]benzamide

C30H34N4O5 — CID 88873816

About N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]phenyl]benzamide

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]phenyl]benzamide (PubChem CID 88873816) has the molecular formula C30H34N4O5 and a molecular weight of 530.63 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]phenyl]benzamide
• PubChem CID: 88873816
• Molecular Formula: C30H34N4O5
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.25
• IUPAC Name: N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]phenyl]benzamide
• SMILES: C[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)CN3CCC(c4ccccc4)CC3)cc2)cc1)C(=O)NO
• InChI: InChI=1S/C30H34N4O5/c1-20(35)28(30(38)33-39)32-29(37)25-9-7-22(8-10-25)23-11-13-26(14-12-23)31-27(36)19-34-17-15-24(16-18-34)21-5-3-2-4-6-21/h2-14,20,24,28,35,39H,15-19H2,1H3,(H,31,36)(H,32,37)(H,33,38)/t20-,28+/m1/s1
• InChIKey: HWCKDDSGTSBITO-NGOKVRLYSA-N
• XLogP: 3.16
• TPSA: 131.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]phenyl]benzamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]phenyl]benzamide (CID 88873816) is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]phenyl]benzamide.

What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]phenyl]benzamide?

The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]phenyl]benzamide is C[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)CN3CCC(c4ccccc4)CC3)cc2)cc1)C(=O)NO.

What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]phenyl]benzamide?

The InChIKey is HWCKDDSGTSBITO-NGOKVRLYSA-N. The full InChI is InChI=1S/C30H34N4O5/c1-20(35)28(30(38)33-39)32-29(37)25-9-7-22(8-10-25)23-11-13-26(14-12-23)31-27(36)19-34-17-15-24(16-18-34)21-5-3-2-4-6-21/h2-14,20,24,28,35,39H,15-19H2,1H3,(H,31,36)(H,32,37)(H,33,38)/t20-,28+/m1/s1.

What are the key properties of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]phenyl]benzamide?

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]phenyl]benzamide has a molecular weight of 530.63 g/mol, XLogP of 3.16, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]phenyl]benzamide is sourced from PubChem (CID 88873816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).