4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-N-[9-(hydroxyamino)-9-oxononyl]benzamide

C29H44N4O4 — CID 175800776

About 4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-N-[9-(hydroxyamino)-9-oxononyl]benzamide

4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-N-[9-(hydroxyamino)-9-oxononyl]benzamide (PubChem CID 175800776) has the molecular formula C29H44N4O4 and a molecular weight of 512.70 g/mol. Its IUPAC name is 4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-N-[9-(hydroxyamino)-9-oxononyl]benzamide.

Molecular Properties

• Compound Name: 4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-N-[9-(hydroxyamino)-9-oxononyl]benzamide
• PubChem CID: 175800776
• Molecular Formula: C29H44N4O4
• Molecular Weight: 512.70 g/mol
• Exact Mass: 512.34
• IUPAC Name: 4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-N-[9-(hydroxyamino)-9-oxononyl]benzamide
• SMILES: C[C@]12CC3CC(NC(=O)Nc4ccc(C(=O)NCCCCCCCCC(=O)NO)cc4)(C1)C[C@@](C)(C3)C2
• InChI: InChI=1S/C29H44N4O4/c1-27-15-21-16-28(2,18-27)20-29(17-21,19-27)32-26(36)31-23-12-10-22(11-13-23)25(35)30-14-8-6-4-3-5-7-9-24(34)33-37/h10-13,21,37H,3-9,14-20H2,1-2H3,(H,30,35)(H,33,34)(H2,31,32,36)/t21?,27-,28+,29?
• InChIKey: WSRXXPSGTQLPAZ-NCMSXQFYSA-N
• XLogP: 5.52
• TPSA: 119.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.70
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-N-[9-(hydroxyamino)-9-oxononyl]benzamide?

The IUPAC name of 4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-N-[9-(hydroxyamino)-9-oxononyl]benzamide (CID 175800776) is 4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-N-[9-(hydroxyamino)-9-oxononyl]benzamide.

What is the SMILES notation for 4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-N-[9-(hydroxyamino)-9-oxononyl]benzamide?

The canonical SMILES for 4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-N-[9-(hydroxyamino)-9-oxononyl]benzamide is C[C@]12CC3CC(NC(=O)Nc4ccc(C(=O)NCCCCCCCCC(=O)NO)cc4)(C1)C[C@@](C)(C3)C2.

What is the InChIKey of 4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-N-[9-(hydroxyamino)-9-oxononyl]benzamide?

The InChIKey is WSRXXPSGTQLPAZ-NCMSXQFYSA-N. The full InChI is InChI=1S/C29H44N4O4/c1-27-15-21-16-28(2,18-27)20-29(17-21,19-27)32-26(36)31-23-12-10-22(11-13-23)25(35)30-14-8-6-4-3-5-7-9-24(34)33-37/h10-13,21,37H,3-9,14-20H2,1-2H3,(H,30,35)(H,33,34)(H2,31,32,36)/t21?,27-,28+,29?.

What are the key properties of 4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-N-[9-(hydroxyamino)-9-oxononyl]benzamide?

4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-N-[9-(hydroxyamino)-9-oxononyl]benzamide has a molecular weight of 512.70 g/mol, XLogP of 5.52, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-N-[9-(hydroxyamino)-9-oxononyl]benzamide is sourced from PubChem (CID 175800776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).