N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[[4-(methylcarbamothioylamino)phenyl]carbamothioylamino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide

C34H57N9O8S2 — CID 134576227

IUPACN-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[[4-(methylcarbamothioylamino)phenyl]carbamothioylamino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide
SMILESCNC(=S)Nc1ccc(NC(=S)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O)cc1
InChIInChI=1S/C34H57N9O8S2/c1-26(44)41(49)23-9-3-6-20-36-29(45)16-18-31(47)42(50)24-10-4-7-21-37-30(46)17-19-32(48)43(51)25-11-5-8-22-38-34(53)40-28-14-12-27(13-15-28)39-33(52)35-2/h12-15,49-51H,3-11,16-25H2,1-2H3,(H,36,45)(H,37,46)(H2,35,39,52)(H2,38,40,53)
InChIKeyHIHXIBPABLEWLU-UHFFFAOYSA-N
MW784.02 g/mol
LogP2.87
Rot. Bonds26

About N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[[4-(methylcarbamothioylamino)phenyl]carbamothioylamino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide

N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[[4-(methylcarbamothioylamino)phenyl]carbamothioylamino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide (PubChem CID 134576227) has the molecular formula C34H57N9O8S2 and a molecular weight of 784.02 g/mol. Its IUPAC name is N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[[4-(methylcarbamothioylamino)phenyl]carbamothioylamino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide.

Molecular Properties

Compound NameN-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[[4-(methylcarbamothioylamino)phenyl]carbamothioylamino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide
PubChem CID134576227
Molecular FormulaC34H57N9O8S2
Molecular Weight784.02 g/mol
Exact Mass783.38
IUPAC NameN-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[[4-(methylcarbamothioylamino)phenyl]carbamothioylamino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide
SMILESCNC(=S)Nc1ccc(NC(=S)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O)cc1
InChIInChI=1S/C34H57N9O8S2/c1-26(44)41(49)23-9-3-6-20-36-29(45)16-18-31(47)42(50)24-10-4-7-21-37-30(46)17-19-32(48)43(51)25-11-5-8-22-38-34(53)40-28-14-12-27(13-15-28)39-33(52)35-2/h12-15,49-51H,3-11,16-25H2,1-2H3,(H,36,45)(H,37,46)(H2,35,39,52)(H2,38,40,53)
InChIKeyHIHXIBPABLEWLU-UHFFFAOYSA-N
XLogP2.87
TPSA227.94 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.02
LogP ≤ 52.87
H-Bond Donors ≤ 59
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[[4-(methylcarbamothioylamino)phenyl]carbamothioylamino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide with MolForge

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Related Compounds

N-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentyl]-N'-hydroxy-N'-[5-[[4-(methylcarbamothioylamino)phenyl]carbamothioylamino]pentyl]butanediamide;zirconium;dihydrate
CID 157396956
N'-[5-[[4-(ethanethioylamino)phenyl]carbamothioylamino]pentyl]-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy(prop-2-enoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide
CID 163694821
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-[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'-[5-[[4-[4-aminobutyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide
CID 154585411
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-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[5-[(2-carbazol-9-ylacetyl)amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide
CID 122214470
N-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-[(dipyridin-2-ylmethylideneamino)carbamothioyl]butanediamide
CID 42597236
N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[5-[bis[10-[chloro(triphenyl)-λ5-phosphanyl]decyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide
CID 153461613
benzyl N-[5-[[4-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-phenylmethoxyamino]pentyl]carbamate
CID 118391839

Frequently Asked Questions

What is the IUPAC name of N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[[4-(methylcarbamothioylamino)phenyl]carbamothioylamino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide?
The IUPAC name of 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) is N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[[4-(methylcarbamothioylamino)phenyl]carbamothioylamino]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-[[4-(methylcarbamothioylamino)phenyl]carbamothioylamino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide?
The canonical SMILES for N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[[4-(methylcarbamothioylamino)phenyl]carbamothioylamino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide is CNC(=S)Nc1ccc(NC(=S)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O)cc1.
What is the InChIKey of N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[[4-(methylcarbamothioylamino)phenyl]carbamothioylamino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide?
The InChIKey is HIHXIBPABLEWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H57N9O8S2/c1-26(44)41(49)23-9-3-6-20-36-29(45)16-18-31(47)42(50)24-10-4-7-21-37-30(46)17-19-32(48)43(51)25-11-5-8-22-38-34(53)40-28-14-12-27(13-15-28)39-33(52)35-2/h12-15,49-51H,3-11,16-25H2,1-2H3,(H,36,45)(H,37,46)(H2,35,39,52)(H2,38,40,53).
What are the key properties of N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[[4-(methylcarbamothioylamino)phenyl]carbamothioylamino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide?
N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[[4-(methylcarbamothioylamino)phenyl]carbamothioylamino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide has a molecular weight of 784.02 g/mol, XLogP of 2.87, 26 rotatable bonds, 9 hydrogen bond donors, and 10 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-[[4-(methylcarbamothioylamino)phenyl]carbamothioylamino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide is sourced from PubChem (CID 134576227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).