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

C41H70N8O9 — CID 178158536

IUPACN'-[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
SMILESC=CN.CC/C(C)=C(/N)c1ccc(OCCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCNC(=O)CCC(=O)NCCCCCN(O)C(C)=O)cc1
InChIInChI=1S/C39H65N7O9.C2H5N/c1-4-30(2)39(40)32-14-16-33(17-15-32)55-29-22-37(51)44-26-11-7-13-28-46(54)38(52)21-20-36(50)43-24-9-5-8-23-41-34(48)18-19-35(49)42-25-10-6-12-27-45(53)31(3)47;1-2-3/h14-17,53-54H,4-13,18-29,40H2,1-3H3,(H,41,48)(H,42,49)(H,43,50)(H,44,51);2H,1,3H2/b39-30+;
InChIKeyJJVCYOCVBVWTFQ-PLXYVKOZSA-N
MW819.06 g/mol
LogP3.64
Rot. Bonds30

About 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

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 (PubChem CID 178158536) has the molecular formula C41H70N8O9 and a molecular weight of 819.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[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
PubChem CID178158536
Molecular FormulaC41H70N8O9
Molecular Weight819.06 g/mol
Exact Mass818.53
IUPAC NameN'-[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
SMILESC=CN.CC/C(C)=C(/N)c1ccc(OCCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCNC(=O)CCC(=O)NCCCCCN(O)C(C)=O)cc1
InChIInChI=1S/C39H65N7O9.C2H5N/c1-4-30(2)39(40)32-14-16-33(17-15-32)55-29-22-37(51)44-26-11-7-13-28-46(54)38(52)21-20-36(50)43-24-9-5-8-23-41-34(48)18-19-35(49)42-25-10-6-12-27-45(53)31(3)47;1-2-3/h14-17,53-54H,4-13,18-29,40H2,1-3H3,(H,41,48)(H,42,49)(H,43,50)(H,44,51);2H,1,3H2/b39-30+;
InChIKeyJJVCYOCVBVWTFQ-PLXYVKOZSA-N
XLogP3.64
TPSA258.75 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds30
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.06
LogP ≤ 53.64
H-Bond Donors ≤ 58
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-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[4-aminobutyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide
CID 154585411
N'-[5-[[4-[5-acetamidopentyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl]-N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxybutanediamide
CID 10008761
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-(hydroxyamino)pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide
CID 10257560
N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-(propylamino)pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide
CID 101086377
N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentoxy)butanediamide
CID 87396043
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-[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-[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
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
4-(4-acetylphenoxy)-N-(3-aminopropyl)butanamide
CID 119405386
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CN.CC/C(C)=C(/N)c1ccc(OCCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCNC(=O)CCC(=O)NCCCCCN(O)C(C)=O)cc1.
What is the InChIKey of 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?
The InChIKey is JJVCYOCVBVWTFQ-PLXYVKOZSA-N. The full InChI is InChI=1S/C39H65N7O9.C2H5N/c1-4-30(2)39(40)32-14-16-33(17-15-32)55-29-22-37(51)44-26-11-7-13-28-46(54)38(52)21-20-36(50)43-24-9-5-8-23-41-34(48)18-19-35(49)42-25-10-6-12-27-45(53)31(3)47;1-2-3/h14-17,53-54H,4-13,18-29,40H2,1-3H3,(H,41,48)(H,42,49)(H,43,50)(H,44,51);2H,1,3H2/b39-30+;.
What are the key properties of 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?
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 has a molecular weight of 819.06 g/mol, XLogP of 3.64, 30 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178158536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).