N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[1-[(4-methylphenyl)sulfonylamino]ethenylamino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide

C34H57N7O10S — CID 89177407

IUPACN-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[1-[(4-methylphenyl)sulfonylamino]ethenylamino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide
SMILESC=C(NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H57N7O10S/c1-27-13-15-30(16-14-27)52(50,51)38-28(2)35-21-7-4-11-25-40(48)33(45)19-18-32(44)37-23-9-6-12-26-41(49)34(46)20-17-31(43)36-22-8-5-10-24-39(47)29(3)42/h13-16,35,38,47-49H,2,4-12,17-26H2,1,3H3,(H,36,43)(H,37,44)
InChIKeyXKQLLQGKDWZTHD-UHFFFAOYSA-N
MW755.94 g/mol
LogP2.31
Rot. Bonds28

About N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[1-[(4-methylphenyl)sulfonylamino]ethenylamino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide

N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[1-[(4-methylphenyl)sulfonylamino]ethenylamino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide (PubChem CID 89177407) has the molecular formula C34H57N7O10S and a molecular weight of 755.94 g/mol. Its IUPAC name is N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[1-[(4-methylphenyl)sulfonylamino]ethenylamino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide.

Molecular Properties

Compound NameN-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[1-[(4-methylphenyl)sulfonylamino]ethenylamino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide
PubChem CID89177407
Molecular FormulaC34H57N7O10S
Molecular Weight755.94 g/mol
Exact Mass755.39
IUPAC NameN-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[1-[(4-methylphenyl)sulfonylamino]ethenylamino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide
SMILESC=C(NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H57N7O10S/c1-27-13-15-30(16-14-27)52(50,51)38-28(2)35-21-7-4-11-25-40(48)33(45)19-18-32(44)37-23-9-6-12-26-41(49)34(46)20-17-31(43)36-22-8-5-10-24-39(47)29(3)42/h13-16,35,38,47-49H,2,4-12,17-26H2,1,3H3,(H,36,43)(H,37,44)
InChIKeyXKQLLQGKDWZTHD-UHFFFAOYSA-N
XLogP2.31
TPSA238.02 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.94
LogP ≤ 52.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

N'-[5-[[4-[5-acetamidopentyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl]-N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxybutanediamide
CID 10008761
N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-(2-methylhydrazinyl)pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide
CID 166726509
N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentyl)-N'-hydroxybutanediamide;gallane
CID 173092745
N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-(propylamino)pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide
CID 101086377
N-[2-[8-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-5,8-dioxooctoxy]ethyl]-4-methylbenzamide
CID 163630856
N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[[4-(methylcarbamothioylamino)phenyl]carbamothioylamino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide
CID 134576227
N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[[2-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)acetyl]amino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide
CID 42599887
N-(5-acetamidopentyl)-N'-[5-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide
CID 175363738
N'-[5-[acetyl(hydroxy)amino]pentyl]-N-[5-[[4-[5-[3-[4-[(E)-1-amino-2-methylbut-1-enyl]phenoxy]propanoylamino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]butanediamide;ethenamine
CID 178158536
N-[2-[2-[[4-[2-[2-[[4-[2-[2-[acetyl(hydroxy)amino]ethoxy]ethylamino]-4-oxobutanoyl]-hydroxyamino]ethoxy]ethylamino]-4-oxobutanoyl]-hydroxyamino]ethoxy]ethyl]-N'-hexyl-N'-hydroxybutanediamide
CID 145324045
1-(4-methylphenyl)sulfonyl-3-tetradecylurea
CID 21459633
1-(4-methylphenyl)sulfonyl-3-[3-(4-methylphenyl)sulfonylpropyl]urea
CID 157413928

Frequently Asked Questions

What is the IUPAC name of N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[1-[(4-methylphenyl)sulfonylamino]ethenylamino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide?
The IUPAC name of N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[1-[(4-methylphenyl)sulfonylamino]ethenylamino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide (CID 89177407) is N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[1-[(4-methylphenyl)sulfonylamino]ethenylamino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide.
What is the SMILES notation for N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[1-[(4-methylphenyl)sulfonylamino]ethenylamino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide?
The canonical SMILES for N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[1-[(4-methylphenyl)sulfonylamino]ethenylamino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide is C=C(NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[1-[(4-methylphenyl)sulfonylamino]ethenylamino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide?
The InChIKey is XKQLLQGKDWZTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H57N7O10S/c1-27-13-15-30(16-14-27)52(50,51)38-28(2)35-21-7-4-11-25-40(48)33(45)19-18-32(44)37-23-9-6-12-26-41(49)34(46)20-17-31(43)36-22-8-5-10-24-39(47)29(3)42/h13-16,35,38,47-49H,2,4-12,17-26H2,1,3H3,(H,36,43)(H,37,44).
What are the key properties of N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[1-[(4-methylphenyl)sulfonylamino]ethenylamino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide?
N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[1-[(4-methylphenyl)sulfonylamino]ethenylamino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide has a molecular weight of 755.94 g/mol, XLogP of 2.31, 28 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[1-[(4-methylphenyl)sulfonylamino]ethenylamino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide is sourced from PubChem (CID 89177407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).