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

C28H29N5O6S — CID 59697345

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

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-[(4-methylsulfonylphenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide (PubChem CID 59697345) has the molecular formula C28H29N5O6S and a molecular weight of 563.64 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-[(4-methylsulfonylphenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-[(4-methylsulfonylphenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide
• PubChem CID: 59697345
• Molecular Formula: C28H29N5O6S
• Molecular Weight: 563.64 g/mol
• Exact Mass: 563.18
• IUPAC Name: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-[(4-methylsulfonylphenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide
• SMILES: CS(=O)(=O)c1ccc(CNCC(=O)Nc2ccc(C#Cc3ccc(C(=O)N[C@@H](CN)C(=O)NO)cc3)cc2)cc1
• InChI: InChI=1S/C28H29N5O6S/c1-40(38,39)24-14-8-21(9-15-24)17-30-18-26(34)31-23-12-6-20(7-13-23)3-2-19-4-10-22(11-5-19)27(35)32-25(16-29)28(36)33-37/h4-15,25,30,37H,16-18,29H2,1H3,(H,31,34)(H,32,35)(H,33,36)/t25-/m0/s1
• InChIKey: FOCRLYFEFNNJDE-VWLOTQADSA-N
• XLogP: 0.78
• TPSA: 179.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.64
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	6
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-[(4-methylsulfonylphenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide (CID 59697345) is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-[(4-methylsulfonylphenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide.

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

The canonical SMILES for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-[(4-methylsulfonylphenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide is CS(=O)(=O)c1ccc(CNCC(=O)Nc2ccc(C#Cc3ccc(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-[2-[4-[[2-[(4-methylsulfonylphenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide?

The InChIKey is FOCRLYFEFNNJDE-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29N5O6S/c1-40(38,39)24-14-8-21(9-15-24)17-30-18-26(34)31-23-12-6-20(7-13-23)3-2-19-4-10-22(11-5-19)27(35)32-25(16-29)28(36)33-37/h4-15,25,30,37H,16-18,29H2,1H3,(H,31,34)(H,32,35)(H,33,36)/t25-/m0/s1.

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

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-[(4-methylsulfonylphenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide has a molecular weight of 563.64 g/mol, XLogP of 0.78, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-[(4-methylsulfonylphenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide is sourced from PubChem (CID 59697345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).