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

C28H35N5O6 — CID 157410743

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

4-[2-[4-[[2-[(3S)-3-acetamidopyrrolidin-1-yl]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane (PubChem CID 157410743) has the molecular formula C28H35N5O6 and a molecular weight of 537.62 g/mol. Its IUPAC name is 4-[2-[4-[[2-[(3S)-3-acetamidopyrrolidin-1-yl]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane.

Molecular Properties

• Compound Name: 4-[2-[4-[[2-[(3S)-3-acetamidopyrrolidin-1-yl]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
• PubChem CID: 157410743
• Molecular Formula: C28H35N5O6
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.26
• IUPAC Name: 4-[2-[4-[[2-[(3S)-3-acetamidopyrrolidin-1-yl]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
• SMILES: C.CC(=O)N[C@H]1CCN(CC(=O)Nc2ccc(C#Cc3ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc3)cc2)C1
• InChI: InChI=1S/C27H31N5O6.CH4/c1-17(33)25(27(37)31-38)30-26(36)21-9-5-19(6-10-21)3-4-20-7-11-22(12-8-20)29-24(35)16-32-14-13-23(15-32)28-18(2)34;/h5-12,17,23,25,33,38H,13-16H2,1-2H3,(H,28,34)(H,29,35)(H,30,36)(H,31,37);1H4/t17-,23+,25+;/m1./s1
• InChIKey: BOGKIGWABJIXMF-KXRYMFLASA-N
• XLogP: 0.86
• TPSA: 160.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	0.86
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[2-[4-[[2-[(3S)-3-acetamidopyrrolidin-1-yl]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane (CID 157410743) is 4-[2-[4-[[2-[(3S)-3-acetamidopyrrolidin-1-yl]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane.

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

The canonical SMILES for 4-[2-[4-[[2-[(3S)-3-acetamidopyrrolidin-1-yl]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane is C.CC(=O)N[C@H]1CCN(CC(=O)Nc2ccc(C#Cc3ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc3)cc2)C1.

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

The InChIKey is BOGKIGWABJIXMF-KXRYMFLASA-N. The full InChI is InChI=1S/C27H31N5O6.CH4/c1-17(33)25(27(37)31-38)30-26(36)21-9-5-19(6-10-21)3-4-20-7-11-22(12-8-20)29-24(35)16-32-14-13-23(15-32)28-18(2)34;/h5-12,17,23,25,33,38H,13-16H2,1-2H3,(H,28,34)(H,29,35)(H,30,36)(H,31,37);1H4/t17-,23+,25+;/m1./s1.

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

4-[2-[4-[[2-[(3S)-3-acetamidopyrrolidin-1-yl]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane has a molecular weight of 537.62 g/mol, XLogP of 0.86, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[2-[(3S)-3-acetamidopyrrolidin-1-yl]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane is sourced from PubChem (CID 157410743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).