N-[2-[[4-(hydroxyamino)-4-oxobutyl]amino]-2-oxoethyl]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide

C28H41N3O4S — CID 73437849

About N-[2-[[4-(hydroxyamino)-4-oxobutyl]amino]-2-oxoethyl]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide

N-[2-[[4-(hydroxyamino)-4-oxobutyl]amino]-2-oxoethyl]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide (PubChem CID 73437849) has the molecular formula C28H41N3O4S and a molecular weight of 515.72 g/mol. Its IUPAC name is N-[2-[[4-(hydroxyamino)-4-oxobutyl]amino]-2-oxoethyl]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide.

Molecular Properties

• Compound Name: N-[2-[[4-(hydroxyamino)-4-oxobutyl]amino]-2-oxoethyl]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide
• PubChem CID: 73437849
• Molecular Formula: C28H41N3O4S
• Molecular Weight: 515.72 g/mol
• Exact Mass: 515.28
• IUPAC Name: N-[2-[[4-(hydroxyamino)-4-oxobutyl]amino]-2-oxoethyl]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)NCC(=O)NCCCC(=O)NO
• InChI: InChI=1S/C28H41N3O4S/c1-21(2)10-7-11-22(3)12-8-13-23(4)17-19-36-25-15-6-5-14-24(25)28(34)30-20-27(33)29-18-9-16-26(32)31-35/h5-6,10,12,14-15,17,35H,7-9,11,13,16,18-20H2,1-4H3,(H,29,33)(H,30,34)(H,31,32)/b22-12+,23-17+
• InChIKey: PFDHCXLVAJJOIK-RANSOGHASA-N
• XLogP: 5.33
• TPSA: 107.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.72
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(hydroxyamino)-4-oxobutyl]amino]-2-oxoethyl]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide?

The IUPAC name of N-[2-[[4-(hydroxyamino)-4-oxobutyl]amino]-2-oxoethyl]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide (CID 73437849) is N-[2-[[4-(hydroxyamino)-4-oxobutyl]amino]-2-oxoethyl]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide.

What is the SMILES notation for N-[2-[[4-(hydroxyamino)-4-oxobutyl]amino]-2-oxoethyl]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide?

The canonical SMILES for N-[2-[[4-(hydroxyamino)-4-oxobutyl]amino]-2-oxoethyl]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)NCC(=O)NCCCC(=O)NO.

What is the InChIKey of N-[2-[[4-(hydroxyamino)-4-oxobutyl]amino]-2-oxoethyl]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide?

The InChIKey is PFDHCXLVAJJOIK-RANSOGHASA-N. The full InChI is InChI=1S/C28H41N3O4S/c1-21(2)10-7-11-22(3)12-8-13-23(4)17-19-36-25-15-6-5-14-24(25)28(34)30-20-27(33)29-18-9-16-26(32)31-35/h5-6,10,12,14-15,17,35H,7-9,11,13,16,18-20H2,1-4H3,(H,29,33)(H,30,34)(H,31,32)/b22-12+,23-17+.

What are the key properties of N-[2-[[4-(hydroxyamino)-4-oxobutyl]amino]-2-oxoethyl]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide?

N-[2-[[4-(hydroxyamino)-4-oxobutyl]amino]-2-oxoethyl]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide has a molecular weight of 515.72 g/mol, XLogP of 5.33, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-(hydroxyamino)-4-oxobutyl]amino]-2-oxoethyl]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide is sourced from PubChem (CID 73437849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).