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

C26H29N5O4S — CID 87199657

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

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[(4-methylsulfanylphenyl)methylamino]acetyl]amino]phenyl]benzamide (PubChem CID 87199657) has the molecular formula C26H29N5O4S and a molecular weight of 507.62 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[(4-methylsulfanylphenyl)methylamino]acetyl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[(4-methylsulfanylphenyl)methylamino]acetyl]amino]phenyl]benzamide
• PubChem CID: 87199657
• Molecular Formula: C26H29N5O4S
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.19
• IUPAC Name: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[(4-methylsulfanylphenyl)methylamino]acetyl]amino]phenyl]benzamide
• SMILES: CSc1ccc(CNCC(=O)Nc2ccc(-c3ccc(C(=O)N[C@@H](CN)C(=O)NO)cc3)cc2)cc1
• InChI: InChI=1S/C26H29N5O4S/c1-36-22-12-2-17(3-13-22)15-28-16-24(32)29-21-10-8-19(9-11-21)18-4-6-20(7-5-18)25(33)30-23(14-27)26(34)31-35/h2-13,23,28,35H,14-16,27H2,1H3,(H,29,32)(H,30,33)(H,31,34)/t23-/m0/s1
• InChIKey: FXETWCVBRUTNAB-QHCPKHFHSA-N
• XLogP: 2.37
• TPSA: 145.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[(4-methylsulfanylphenyl)methylamino]acetyl]amino]phenyl]benzamide?

The IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[(4-methylsulfanylphenyl)methylamino]acetyl]amino]phenyl]benzamide (CID 87199657) is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[(4-methylsulfanylphenyl)methylamino]acetyl]amino]phenyl]benzamide.

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

The canonical SMILES for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[(4-methylsulfanylphenyl)methylamino]acetyl]amino]phenyl]benzamide is CSc1ccc(CNCC(=O)Nc2ccc(-c3ccc(C(=O)N[C@@H](CN)C(=O)NO)cc3)cc2)cc1.

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

The InChIKey is FXETWCVBRUTNAB-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29N5O4S/c1-36-22-12-2-17(3-13-22)15-28-16-24(32)29-21-10-8-19(9-11-21)18-4-6-20(7-5-18)25(33)30-23(14-27)26(34)31-35/h2-13,23,28,35H,14-16,27H2,1H3,(H,29,32)(H,30,33)(H,31,34)/t23-/m0/s1.

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

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[(4-methylsulfanylphenyl)methylamino]acetyl]amino]phenyl]benzamide has a molecular weight of 507.62 g/mol, XLogP of 2.37, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[(4-methylsulfanylphenyl)methylamino]acetyl]amino]phenyl]benzamide is sourced from PubChem (CID 87199657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).