4-[2-[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]benzoyl]-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoate

C61H63F3N8O8 — CID 171931005

About 4-[2-[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]benzoyl]-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoate

4-[2-[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]benzoyl]-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoate (PubChem CID 171931005) has the molecular formula C61H63F3N8O8 and a molecular weight of 1093.22 g/mol. Its IUPAC name is 4-[2-[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]benzoyl]-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoate.

Molecular Properties

• Compound Name: 4-[2-[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]benzoyl]-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoate
• PubChem CID: 171931005
• Molecular Formula: C61H63F3N8O8
• Molecular Weight: 1093.22 g/mol
• Exact Mass: 1092.47
• IUPAC Name: 4-[2-[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]benzoyl]-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoate
• SMILES: O=C(CCCCCCC(=O)Nc1ccc(C(=O)N(CCNC(=O)c2ccc(C(=O)[O-])c(C3=c4cc5c6c(c4Oc4c3cc3c7c4CCCN7CCCC3)CCC[N+]=6CCCC5)c2)Cc2ccc(C3(C(F)(F)F)N=N3)cc2)cc1)NO
• InChI: InChI=1S/C61H63F3N8O8/c62-61(63,64)60(68-69-60)42-22-17-37(18-23-42)36-72(58(76)38-19-24-43(25-20-38)66-50(73)15-3-1-2-4-16-51(74)67-79)32-27-65-57(75)41-21-26-44(59(77)78)47(35-41)52-48-33-39-11-5-7-28-70-30-9-13-45(53(39)70)55(48)80-56-46-14-10-31-71-29-8-6-12-40(54(46)71)34-49(52)56/h17-26,33-35H,1-16,27-32,36H2,(H4-,65,66,67,68,69,73,74,75,76,77,78,79)
• InChIKey: DZHSGJFWEGPILN-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 208.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.22
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]benzoyl]-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoate?

The IUPAC name of 4-[2-[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]benzoyl]-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoate (CID 171931005) is 4-[2-[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]benzoyl]-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoate.

What is the SMILES notation for 4-[2-[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]benzoyl]-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoate?

The canonical SMILES for 4-[2-[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]benzoyl]-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoate is O=C(CCCCCCC(=O)Nc1ccc(C(=O)N(CCNC(=O)c2ccc(C(=O)[O-])c(C3=c4cc5c6c(c4Oc4c3cc3c7c4CCCN7CCCC3)CCC[N+]=6CCCC5)c2)Cc2ccc(C3(C(F)(F)F)N=N3)cc2)cc1)NO.

What is the InChIKey of 4-[2-[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]benzoyl]-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoate?

The InChIKey is DZHSGJFWEGPILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H63F3N8O8/c62-61(63,64)60(68-69-60)42-22-17-37(18-23-42)36-72(58(76)38-19-24-43(25-20-38)66-50(73)15-3-1-2-4-16-51(74)67-79)32-27-65-57(75)41-21-26-44(59(77)78)47(35-41)52-48-33-39-11-5-7-28-70-30-9-13-45(53(39)70)55(48)80-56-46-14-10-31-71-29-8-6-12-40(54(46)71)34-49(52)56/h17-26,33-35H,1-16,27-32,36H2,(H4-,65,66,67,68,69,73,74,75,76,77,78,79).

What are the key properties of 4-[2-[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]benzoyl]-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoate?

4-[2-[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]benzoyl]-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoate has a molecular weight of 1093.22 g/mol, XLogP of 7.30, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]benzoyl]-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoate is sourced from PubChem (CID 171931005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).