bis[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methyl] 4,4-dimethylheptanedioate

C39H56N4O10 — CID 163974356

IUPACbis[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methyl] 4,4-dimethylheptanedioate
SMILESCC(C)(CCC(=O)OCc1ccc(NC(=O)CCCCCCC(=O)NO)cc1)CCC(=O)OCc1ccc(NC(=O)CCCCCCC(=O)NO)cc1
InChIInChI=1S/C39H56N4O10/c1-39(2,25-23-37(48)52-27-29-15-19-31(20-16-29)40-33(44)11-7-3-5-9-13-35(46)42-50)26-24-38(49)53-28-30-17-21-32(22-18-30)41-34(45)12-8-4-6-10-14-36(47)43-51/h15-22,50-51H,3-14,23-28H2,1-2H3,(H,40,44)(H,41,45)(H,42,46)(H,43,47)
InChIKeySSUAXOXNHILDMY-UHFFFAOYSA-N
MW740.90 g/mol
LogP6.63
Rot. Bonds26

About bis[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methyl] 4,4-dimethylheptanedioate

bis[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methyl] 4,4-dimethylheptanedioate (PubChem CID 163974356) has the molecular formula C39H56N4O10 and a molecular weight of 740.90 g/mol. Its IUPAC name is bis[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methyl] 4,4-dimethylheptanedioate.

Molecular Properties

Compound Namebis[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methyl] 4,4-dimethylheptanedioate
PubChem CID163974356
Molecular FormulaC39H56N4O10
Molecular Weight740.90 g/mol
Exact Mass740.40
IUPAC Namebis[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methyl] 4,4-dimethylheptanedioate
SMILESCC(C)(CCC(=O)OCc1ccc(NC(=O)CCCCCCC(=O)NO)cc1)CCC(=O)OCc1ccc(NC(=O)CCCCCCC(=O)NO)cc1
InChIInChI=1S/C39H56N4O10/c1-39(2,25-23-37(48)52-27-29-15-19-31(20-16-29)40-33(44)11-7-3-5-9-13-35(46)42-50)26-24-38(49)53-28-30-17-21-32(22-18-30)41-34(45)12-8-4-6-10-14-36(47)43-51/h15-22,50-51H,3-14,23-28H2,1-2H3,(H,40,44)(H,41,45)(H,42,46)(H,43,47)
InChIKeySSUAXOXNHILDMY-UHFFFAOYSA-N
XLogP6.63
TPSA209.46 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.90
LogP ≤ 56.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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'}

Analyze bis[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methyl] 4,4-dimethylheptanedioate with MolForge

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Related Compounds

[4-(5-bromopentanoylamino)phenyl]methyl 5-bromopentanoate
CID 15428588
heptyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate
CID 155516196
N'-hydroxy-N-[4-[4-(methylamino)-4-oxobutyl]phenyl]octanediamide
CID 126539842
[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl] acetate
CID 175537934
ethyl 5-(4-ethylanilino)-5-oxopentanoate
CID 91711023
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate
CID 177438457
(4-bromophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 1297481
methyl 10-[4-[(10-methoxy-10-oxodecanoyl)amino]anilino]-10-oxodecanoate
CID 3310554
[4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl 2-sulfanylacetate
CID 167147307
N-[4-(diethylamino)phenyl]-N'-hydroxyoctanediamide
CID 166628013
octyl 5-(4-ethylanilino)-5-oxopentanoate
CID 91711030
2-[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]-2-phenylacetic acid
CID 73201416

Frequently Asked Questions

What is the IUPAC name of bis[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methyl] 4,4-dimethylheptanedioate?
The IUPAC name of bis[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methyl] 4,4-dimethylheptanedioate (CID 163974356) is bis[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methyl] 4,4-dimethylheptanedioate.
What is the SMILES notation for bis[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methyl] 4,4-dimethylheptanedioate?
The canonical SMILES for bis[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methyl] 4,4-dimethylheptanedioate is CC(C)(CCC(=O)OCc1ccc(NC(=O)CCCCCCC(=O)NO)cc1)CCC(=O)OCc1ccc(NC(=O)CCCCCCC(=O)NO)cc1.
What is the InChIKey of bis[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methyl] 4,4-dimethylheptanedioate?
The InChIKey is SSUAXOXNHILDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56N4O10/c1-39(2,25-23-37(48)52-27-29-15-19-31(20-16-29)40-33(44)11-7-3-5-9-13-35(46)42-50)26-24-38(49)53-28-30-17-21-32(22-18-30)41-34(45)12-8-4-6-10-14-36(47)43-51/h15-22,50-51H,3-14,23-28H2,1-2H3,(H,40,44)(H,41,45)(H,42,46)(H,43,47).
What are the key properties of bis[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methyl] 4,4-dimethylheptanedioate?
bis[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methyl] 4,4-dimethylheptanedioate has a molecular weight of 740.90 g/mol, XLogP of 6.63, 26 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methyl] 4,4-dimethylheptanedioate is sourced from PubChem (CID 163974356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).