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

C27H36N4O5 — CID 157476708

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

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-(pentylamino)acetyl]amino]phenyl]ethynyl]benzamide;methane (PubChem CID 157476708) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-(pentylamino)acetyl]amino]phenyl]ethynyl]benzamide;methane.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-(pentylamino)acetyl]amino]phenyl]ethynyl]benzamide;methane
• PubChem CID: 157476708
• Molecular Formula: C27H36N4O5
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.27
• IUPAC Name: N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-(pentylamino)acetyl]amino]phenyl]ethynyl]benzamide;methane
• SMILES: C.CCCCCNCC(=O)Nc1ccc(C#Cc2ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc2)cc1
• InChI: InChI=1S/C26H32N4O5.CH4/c1-3-4-5-16-27-17-23(32)28-22-14-10-20(11-15-22)7-6-19-8-12-21(13-9-19)25(33)29-24(18(2)31)26(34)30-35;/h8-15,18,24,27,31,35H,3-5,16-17H2,1-2H3,(H,28,32)(H,29,33)(H,30,34);1H4/t18-,24+;/m1./s1
• InChIKey: BVRGXVPMJPUPTE-YQVASJPASA-N
• XLogP: 2.43
• TPSA: 139.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-(pentylamino)acetyl]amino]phenyl]ethynyl]benzamide;methane?

The IUPAC name of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-(pentylamino)acetyl]amino]phenyl]ethynyl]benzamide;methane (CID 157476708) is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-(pentylamino)acetyl]amino]phenyl]ethynyl]benzamide;methane.

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

The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-(pentylamino)acetyl]amino]phenyl]ethynyl]benzamide;methane is C.CCCCCNCC(=O)Nc1ccc(C#Cc2ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc2)cc1.

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

The InChIKey is BVRGXVPMJPUPTE-YQVASJPASA-N. The full InChI is InChI=1S/C26H32N4O5.CH4/c1-3-4-5-16-27-17-23(32)28-22-14-10-20(11-15-22)7-6-19-8-12-21(13-9-19)25(33)29-24(18(2)31)26(34)30-35;/h8-15,18,24,27,31,35H,3-5,16-17H2,1-2H3,(H,28,32)(H,29,33)(H,30,34);1H4/t18-,24+;/m1./s1.

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

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-(pentylamino)acetyl]amino]phenyl]ethynyl]benzamide;methane has a molecular weight of 496.61 g/mol, XLogP of 2.43, 11 rotatable bonds, 6 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-[2-[4-[[2-(pentylamino)acetyl]amino]phenyl]ethynyl]benzamide;methane is sourced from PubChem (CID 157476708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).