4-[2-[4-[[2-(cyclobutylamino)acetyl]amino]phenyl]ethynyl]-N-[3-(cyclobutylamino)-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

C29H35N5O4 — CID 59697431

About 4-[2-[4-[[2-(cyclobutylamino)acetyl]amino]phenyl]ethynyl]-N-[3-(cyclobutylamino)-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

4-[2-[4-[[2-(cyclobutylamino)acetyl]amino]phenyl]ethynyl]-N-[3-(cyclobutylamino)-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (PubChem CID 59697431) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is 4-[2-[4-[[2-(cyclobutylamino)acetyl]amino]phenyl]ethynyl]-N-[3-(cyclobutylamino)-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[2-[4-[[2-(cyclobutylamino)acetyl]amino]phenyl]ethynyl]-N-[3-(cyclobutylamino)-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
• PubChem CID: 59697431
• Molecular Formula: C29H35N5O4
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.27
• IUPAC Name: 4-[2-[4-[[2-(cyclobutylamino)acetyl]amino]phenyl]ethynyl]-N-[3-(cyclobutylamino)-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
• SMILES: CC(NC1CCC1)C(NC(=O)c1ccc(C#Cc2ccc(NC(=O)CNC3CCC3)cc2)cc1)C(=O)NO
• InChI: InChI=1S/C29H35N5O4/c1-19(31-24-6-3-7-24)27(29(37)34-38)33-28(36)22-14-10-20(11-15-22)8-9-21-12-16-25(17-13-21)32-26(35)18-30-23-4-2-5-23/h10-17,19,23-24,27,30-31,38H,2-7,18H2,1H3,(H,32,35)(H,33,36)(H,34,37)
• InChIKey: RQMTZWWYMKRRRJ-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 131.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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-(cyclobutylamino)acetyl]amino]phenyl]ethynyl]-N-[3-(cyclobutylamino)-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?

The IUPAC name of 4-[2-[4-[[2-(cyclobutylamino)acetyl]amino]phenyl]ethynyl]-N-[3-(cyclobutylamino)-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (CID 59697431) is 4-[2-[4-[[2-(cyclobutylamino)acetyl]amino]phenyl]ethynyl]-N-[3-(cyclobutylamino)-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.

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

The canonical SMILES for 4-[2-[4-[[2-(cyclobutylamino)acetyl]amino]phenyl]ethynyl]-N-[3-(cyclobutylamino)-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is CC(NC1CCC1)C(NC(=O)c1ccc(C#Cc2ccc(NC(=O)CNC3CCC3)cc2)cc1)C(=O)NO.

What is the InChIKey of 4-[2-[4-[[2-(cyclobutylamino)acetyl]amino]phenyl]ethynyl]-N-[3-(cyclobutylamino)-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?

The InChIKey is RQMTZWWYMKRRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-19(31-24-6-3-7-24)27(29(37)34-38)33-28(36)22-14-10-20(11-15-22)8-9-21-12-16-25(17-13-21)32-26(35)18-30-23-4-2-5-23/h10-17,19,23-24,27,30-31,38H,2-7,18H2,1H3,(H,32,35)(H,33,36)(H,34,37).

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

4-[2-[4-[[2-(cyclobutylamino)acetyl]amino]phenyl]ethynyl]-N-[3-(cyclobutylamino)-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide has a molecular weight of 517.63 g/mol, XLogP of 2.30, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[2-(cyclobutylamino)acetyl]amino]phenyl]ethynyl]-N-[3-(cyclobutylamino)-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 59697431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).