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

C29H43FN4O4 — CID 175800933

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

4-[[(3R,5S)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluoro-N-[9-(hydroxyamino)-9-oxononyl]benzamide (PubChem CID 175800933) has the molecular formula C29H43FN4O4 and a molecular weight of 530.69 g/mol. Its IUPAC name is 4-[[(3R,5S)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluoro-N-[9-(hydroxyamino)-9-oxononyl]benzamide.

Molecular Properties

• Compound Name: 4-[[(3R,5S)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluoro-N-[9-(hydroxyamino)-9-oxononyl]benzamide
• PubChem CID: 175800933
• Molecular Formula: C29H43FN4O4
• Molecular Weight: 530.69 g/mol
• Exact Mass: 530.33
• IUPAC Name: 4-[[(3R,5S)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluoro-N-[9-(hydroxyamino)-9-oxononyl]benzamide
• SMILES: C[C@]12CC3CC(NC(=O)Nc4ccc(C(=O)NCCCCCCCCC(=O)NO)cc4F)(C1)C[C@@](C)(C3)C2
• InChI: InChI=1S/C29H43FN4O4/c1-27-14-20-15-28(2,17-27)19-29(16-20,18-27)33-26(37)32-23-11-10-21(13-22(23)30)25(36)31-12-8-6-4-3-5-7-9-24(35)34-38/h10-11,13,20,38H,3-9,12,14-19H2,1-2H3,(H,31,36)(H,34,35)(H2,32,33,37)/t20?,27-,28+,29?
• InChIKey: PFVBRAJMESGKCB-ZOLHVZMQSA-N
• XLogP: 5.66
• TPSA: 119.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.69
LogP ≤ 5	5.66
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-[[(3R,5S)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluoro-N-[9-(hydroxyamino)-9-oxononyl]benzamide?

The IUPAC name of 4-[[(3R,5S)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluoro-N-[9-(hydroxyamino)-9-oxononyl]benzamide (CID 175800933) is 4-[[(3R,5S)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluoro-N-[9-(hydroxyamino)-9-oxononyl]benzamide.

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

The canonical SMILES for 4-[[(3R,5S)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluoro-N-[9-(hydroxyamino)-9-oxononyl]benzamide is C[C@]12CC3CC(NC(=O)Nc4ccc(C(=O)NCCCCCCCCC(=O)NO)cc4F)(C1)C[C@@](C)(C3)C2.

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

The InChIKey is PFVBRAJMESGKCB-ZOLHVZMQSA-N. The full InChI is InChI=1S/C29H43FN4O4/c1-27-14-20-15-28(2,17-27)19-29(16-20,18-27)33-26(37)32-23-11-10-21(13-22(23)30)25(36)31-12-8-6-4-3-5-7-9-24(35)34-38/h10-11,13,20,38H,3-9,12,14-19H2,1-2H3,(H,31,36)(H,34,35)(H2,32,33,37)/t20?,27-,28+,29?.

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

4-[[(3R,5S)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluoro-N-[9-(hydroxyamino)-9-oxononyl]benzamide has a molecular weight of 530.69 g/mol, XLogP of 5.66, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3R,5S)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluoro-N-[9-(hydroxyamino)-9-oxononyl]benzamide is sourced from PubChem (CID 175800933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).