3-[2-(acetyloxymethyl)-3-[8-[4-[[[4-[[4-(5-ethoxycarbonyloxypentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]-7-oxooctoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium

C53H74N5O14+ — CID 158473185

IUPAC3-[2-(acetyloxymethyl)-3-[8-[4-[[[4-[[4-(5-ethoxycarbonyloxypentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]-7-oxooctoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium
SMILESCCOC(=O)OCCCCCNC(=O)Nc1ccc(CNC(=O)c2ccc(C(=O)NCc3ccc(CC(=O)CCCCCCOC(=O)OCC(C)(COC(C)=O)C(=O)OCCC[N+](C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C53H73N5O14/c1-7-67-51(65)69-32-14-10-12-29-54-50(64)57-45-27-21-42(22-28-45)36-56-48(62)44-25-23-43(24-26-44)47(61)55-35-41-19-17-40(18-20-41)34-46(60)16-11-8-9-13-31-70-52(66)72-38-53(3,37-71-39(2)59)49(63)68-33-15-30-58(4,5)6/h17-28H,7-16,29-38H2,1-6H3,(H3-,54,55,56,57,61,62,64)/p+1
InChIKeyPHORMDFDSPECSZ-UHFFFAOYSA-O
MW1005.20 g/mol
LogP7.44
Rot. Bonds32

About 3-[2-(acetyloxymethyl)-3-[8-[4-[[[4-[[4-(5-ethoxycarbonyloxypentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]-7-oxooctoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium

3-[2-(acetyloxymethyl)-3-[8-[4-[[[4-[[4-(5-ethoxycarbonyloxypentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]-7-oxooctoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium (PubChem CID 158473185) has the molecular formula C53H74N5O14+ and a molecular weight of 1005.20 g/mol. Its IUPAC name is 3-[2-(acetyloxymethyl)-3-[8-[4-[[[4-[[4-(5-ethoxycarbonyloxypentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]-7-oxooctoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium.

Molecular Properties

Compound Name3-[2-(acetyloxymethyl)-3-[8-[4-[[[4-[[4-(5-ethoxycarbonyloxypentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]-7-oxooctoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium
PubChem CID158473185
Molecular FormulaC53H74N5O14+
Molecular Weight1005.20 g/mol
Exact Mass1004.52
IUPAC Name3-[2-(acetyloxymethyl)-3-[8-[4-[[[4-[[4-(5-ethoxycarbonyloxypentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]-7-oxooctoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium
SMILESCCOC(=O)OCCCCCNC(=O)Nc1ccc(CNC(=O)c2ccc(C(=O)NCc3ccc(CC(=O)CCCCCCOC(=O)OCC(C)(COC(C)=O)C(=O)OCCC[N+](C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C53H73N5O14/c1-7-67-51(65)69-32-14-10-12-29-54-50(64)57-45-27-21-42(22-28-45)36-56-48(62)44-25-23-43(24-26-44)47(61)55-35-41-19-17-40(18-20-41)34-46(60)16-11-8-9-13-31-70-52(66)72-38-53(3,37-71-39(2)59)49(63)68-33-15-30-58(4,5)6/h17-28H,7-16,29-38H2,1-6H3,(H3-,54,55,56,57,61,62,64)/p+1
InChIKeyPHORMDFDSPECSZ-UHFFFAOYSA-O
XLogP7.44
TPSA240.06 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.20
LogP ≤ 57.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[6-Oxo-7-[4-[[[4-[[4-(pentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]heptyl]azanium;bis(2,2,2-trifluoroacetate)
CID 158656113
3-[2-(Acetyloxymethyl)-3-[5-[[4-[[[4-[[4-[8-[2-(acetyloxymethyl)-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxy-2-oxooctyl]phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]carbamoylamino]pentoxycarbonyloxy]-2-methylpropanoyl]oxypropyl-trimethylazanium;[6-oxo-7-[4-[[[4-[[4-(pentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]heptyl]azanium;bis(2,2,2-trifluoroacetate);trimethyl-[3-[[4-[[4-[[4-[2-oxo-6-(trimethylazaniumyl)hexyl]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamoylamino]propyl]azanium;trimethyl-[3-[[4-[[[4-[[4-[2-oxo-6-(trimethylazaniumyl)hexyl]phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]carbamoylamino]propyl]azanium;dichloride;tetraiodide
CID 158899055
3-[2-(acetyloxymethyl)-3-[8-[4-[[[4-(ethylcarbamoyl)benzoyl]amino]methyl]phenyl]-7-oxooctoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium;3-[2-(acetyloxymethyl)-2-methyl-3-[5-[(4-methylphenyl)carbamoylamino]pentoxycarbonyloxy]propanoyl]oxypropyl-trimethylazanium;1-N-[[4-(7-amino-2-oxoheptyl)phenyl]methyl]-4-N-[[4-(pentylcarbamoylamino)phenyl]methyl]benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid;trimethyl-[3-[[4-[2-oxo-2-[4-[[4-[2-oxo-6-(trimethylazaniumyl)hexyl]phenyl]carbamoyl]phenyl]ethyl]phenyl]carbamoylamino]propyl]azanium;trimethyl-[3-[[4-[[[4-[[4-[2-oxo-6-(trimethylazaniumyl)hexyl]phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]carbamoylamino]propyl]azanium;acetate;tetraiodide;dihydrochloride
CID 160043758
3-[2-(Acetyloxymethyl)-3-[5-[[4-[[[4-[[4-[8-[2-(acetyloxymethyl)-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxy-2-oxooctyl]phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]carbamoylamino]pentoxycarbonyloxy]-2-methylpropanoyl]oxypropyl-trimethylazanium;[6-oxo-7-[4-[[[4-[[4-(pentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]heptyl]azanium;[4-oxo-5-[4-[[[4-[[4-(propylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]pentyl]azanium;bis(2,2,2-trifluoroacetate);trimethyl-[3-[[4-[[4-[[4-[2-oxo-6-(trimethylazaniumyl)hexyl]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamoylamino]propyl]azanium;trimethyl-[3-[[4-[[[4-[[4-[2-oxo-6-(trimethylazaniumyl)hexyl]phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]carbamoylamino]propyl]azanium;diacetate;dichloride;tetraiodide
CID 160867614
Acetyloxymethyl 3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoate
CID 10007816
Propan-2-yloxycarbonyloxymethyl 3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoate
CID 10371323
3-(4-{2-Oxo-3-[4-(3-o-tolyl-ureido)phenyl)2H-pyridin-1-ylmethyl}phenyl)propionic acid ethyl ester
CID 10458969
Propan-2-yl 3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoate
CID 11756539
Ethyl 3-[4-[[3-(benzylcarbamoylamino)benzoyl]amino]phenyl]propanoate
CID 21191393
N-[4-(hexylcarbamoylamino)phenyl]-4-[2-[4-(5-hydroxypentylcarbamoylamino)phenyl]acetyl]benzamide
CID 58311929
4-[3-[4-(8-hydroxy-2-oxooctyl)phenyl]propanoyl]-N-[[4-(5-hydroxypentylcarbamoylamino)phenyl]methyl]benzamide
CID 58311933
N-[[4-(5-hydroxypentylcarbamoylamino)phenyl]methyl]-4-[3-[4-(5-hydroxypentylcarbamoylamino)phenyl]propanoyl]benzamide
CID 58311941

Frequently Asked Questions

What is the IUPAC name of 3-[2-(acetyloxymethyl)-3-[8-[4-[[[4-[[4-(5-ethoxycarbonyloxypentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]-7-oxooctoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium?
The IUPAC name of 3-[2-(acetyloxymethyl)-3-[8-[4-[[[4-[[4-(5-ethoxycarbonyloxypentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]-7-oxooctoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium (CID 158473185) is 3-[2-(acetyloxymethyl)-3-[8-[4-[[[4-[[4-(5-ethoxycarbonyloxypentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]-7-oxooctoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium.
What is the SMILES notation for 3-[2-(acetyloxymethyl)-3-[8-[4-[[[4-[[4-(5-ethoxycarbonyloxypentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]-7-oxooctoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium?
The canonical SMILES for 3-[2-(acetyloxymethyl)-3-[8-[4-[[[4-[[4-(5-ethoxycarbonyloxypentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]-7-oxooctoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium is CCOC(=O)OCCCCCNC(=O)Nc1ccc(CNC(=O)c2ccc(C(=O)NCc3ccc(CC(=O)CCCCCCOC(=O)OCC(C)(COC(C)=O)C(=O)OCCC[N+](C)(C)C)cc3)cc2)cc1.
What is the InChIKey of 3-[2-(acetyloxymethyl)-3-[8-[4-[[[4-[[4-(5-ethoxycarbonyloxypentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]-7-oxooctoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium?
The InChIKey is PHORMDFDSPECSZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H73N5O14/c1-7-67-51(65)69-32-14-10-12-29-54-50(64)57-45-27-21-42(22-28-45)36-56-48(62)44-25-23-43(24-26-44)47(61)55-35-41-19-17-40(18-20-41)34-46(60)16-11-8-9-13-31-70-52(66)72-38-53(3,37-71-39(2)59)49(63)68-33-15-30-58(4,5)6/h17-28H,7-16,29-38H2,1-6H3,(H3-,54,55,56,57,61,62,64)/p+1.
What are the key properties of 3-[2-(acetyloxymethyl)-3-[8-[4-[[[4-[[4-(5-ethoxycarbonyloxypentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]-7-oxooctoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium?
3-[2-(acetyloxymethyl)-3-[8-[4-[[[4-[[4-(5-ethoxycarbonyloxypentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]-7-oxooctoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium has a molecular weight of 1005.20 g/mol, XLogP of 7.44, 32 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(acetyloxymethyl)-3-[8-[4-[[[4-[[4-(5-ethoxycarbonyloxypentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]-7-oxooctoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium is sourced from PubChem (CID 158473185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).