N-[(1S,2S)-1-amino-1-hydroxy-3-(hydroxyamino)-3-oxopropan-2-yl]-4-[4-[[2-[(4-methoxyphenyl)methylamino]acetyl]amino]phenyl]benzamide

C26H29N5O6 — CID 88587202

About N-[(1S,2S)-1-amino-1-hydroxy-3-(hydroxyamino)-3-oxopropan-2-yl]-4-[4-[[2-[(4-methoxyphenyl)methylamino]acetyl]amino]phenyl]benzamide

N-[(1S,2S)-1-amino-1-hydroxy-3-(hydroxyamino)-3-oxopropan-2-yl]-4-[4-[[2-[(4-methoxyphenyl)methylamino]acetyl]amino]phenyl]benzamide (PubChem CID 88587202) has the molecular formula C26H29N5O6 and a molecular weight of 507.55 g/mol. Its IUPAC name is N-[(1S,2S)-1-amino-1-hydroxy-3-(hydroxyamino)-3-oxopropan-2-yl]-4-[4-[[2-[(4-methoxyphenyl)methylamino]acetyl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[(1S,2S)-1-amino-1-hydroxy-3-(hydroxyamino)-3-oxopropan-2-yl]-4-[4-[[2-[(4-methoxyphenyl)methylamino]acetyl]amino]phenyl]benzamide
• PubChem CID: 88587202
• Molecular Formula: C26H29N5O6
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.21
• IUPAC Name: N-[(1S,2S)-1-amino-1-hydroxy-3-(hydroxyamino)-3-oxopropan-2-yl]-4-[4-[[2-[(4-methoxyphenyl)methylamino]acetyl]amino]phenyl]benzamide
• SMILES: COc1ccc(CNCC(=O)Nc2ccc(-c3ccc(C(=O)N[C@H](C(=O)NO)[C@@H](N)O)cc3)cc2)cc1
• InChI: InChI=1S/C26H29N5O6/c1-37-21-12-2-16(3-13-21)14-28-15-22(32)29-20-10-8-18(9-11-20)17-4-6-19(7-5-17)25(34)30-23(24(27)33)26(35)31-36/h2-13,23-24,28,33,36H,14-15,27H2,1H3,(H,29,32)(H,30,34)(H,31,35)/t23-,24-/m0/s1
• InChIKey: GWOBOZUDBDRBME-ZEQRLZLVSA-N
• XLogP: 0.97
• TPSA: 175.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-[(1S,2S)-1-amino-1-hydroxy-3-(hydroxyamino)-3-oxopropan-2-yl]-4-[4-[[2-[(4-methoxyphenyl)methylamino]acetyl]amino]phenyl]benzamide?

The IUPAC name of N-[(1S,2S)-1-amino-1-hydroxy-3-(hydroxyamino)-3-oxopropan-2-yl]-4-[4-[[2-[(4-methoxyphenyl)methylamino]acetyl]amino]phenyl]benzamide (CID 88587202) is N-[(1S,2S)-1-amino-1-hydroxy-3-(hydroxyamino)-3-oxopropan-2-yl]-4-[4-[[2-[(4-methoxyphenyl)methylamino]acetyl]amino]phenyl]benzamide.

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

The canonical SMILES for N-[(1S,2S)-1-amino-1-hydroxy-3-(hydroxyamino)-3-oxopropan-2-yl]-4-[4-[[2-[(4-methoxyphenyl)methylamino]acetyl]amino]phenyl]benzamide is COc1ccc(CNCC(=O)Nc2ccc(-c3ccc(C(=O)N[C@H](C(=O)NO)[C@@H](N)O)cc3)cc2)cc1.

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

The InChIKey is GWOBOZUDBDRBME-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H29N5O6/c1-37-21-12-2-16(3-13-21)14-28-15-22(32)29-20-10-8-18(9-11-20)17-4-6-19(7-5-17)25(34)30-23(24(27)33)26(35)31-36/h2-13,23-24,28,33,36H,14-15,27H2,1H3,(H,29,32)(H,30,34)(H,31,35)/t23-,24-/m0/s1.

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

N-[(1S,2S)-1-amino-1-hydroxy-3-(hydroxyamino)-3-oxopropan-2-yl]-4-[4-[[2-[(4-methoxyphenyl)methylamino]acetyl]amino]phenyl]benzamide has a molecular weight of 507.55 g/mol, XLogP of 0.97, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S)-1-amino-1-hydroxy-3-(hydroxyamino)-3-oxopropan-2-yl]-4-[4-[[2-[(4-methoxyphenyl)methylamino]acetyl]amino]phenyl]benzamide is sourced from PubChem (CID 88587202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).