N-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentyl]-N'-hydroxy-N'-[5-[[4-(methylcarbamothioylamino)phenyl]carbamothioylamino]pentyl]butanediamide;zirconium;dihydrate

C35H62N8O10S2Zr — CID 157396956

IUPACN-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentyl]-N'-hydroxy-N'-[5-[[4-(methylcarbamothioylamino)phenyl]carbamothioylamino]pentyl]butanediamide;zirconium;dihydrate
SMILESCNC(=S)Nc1ccc(NC(=S)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)CCCCCCN(O)C(C)=O)cc1.O.O.[Zr]
InChIInChI=1S/C35H58N8O8S2.2H2O.Zr/c1-27(44)41(49)24-10-4-3-7-13-30(45)18-20-32(47)42(50)25-11-5-8-22-37-31(46)19-21-33(48)43(51)26-12-6-9-23-38-35(53)40-29-16-14-28(15-17-29)39-34(52)36-2;;;/h14-17,49-51H,3-13,18-26H2,1-2H3,(H,37,46)(H2,36,39,52)(H2,38,40,53);2*1H2;
InChIKeyPAZOFSTYQDXFAY-UHFFFAOYSA-N
MW910.28 g/mol
LogP2.45
Rot. Bonds27

About N-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentyl]-N'-hydroxy-N'-[5-[[4-(methylcarbamothioylamino)phenyl]carbamothioylamino]pentyl]butanediamide;zirconium;dihydrate

N-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentyl]-N'-hydroxy-N'-[5-[[4-(methylcarbamothioylamino)phenyl]carbamothioylamino]pentyl]butanediamide;zirconium;dihydrate (PubChem CID 157396956) has the molecular formula C35H62N8O10S2Zr and a molecular weight of 910.28 g/mol. Its IUPAC name is N-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentyl]-N'-hydroxy-N'-[5-[[4-(methylcarbamothioylamino)phenyl]carbamothioylamino]pentyl]butanediamide;zirconium;dihydrate.

Molecular Properties

Compound NameN-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentyl]-N'-hydroxy-N'-[5-[[4-(methylcarbamothioylamino)phenyl]carbamothioylamino]pentyl]butanediamide;zirconium;dihydrate
PubChem CID157396956
Molecular FormulaC35H62N8O10S2Zr
Molecular Weight910.28 g/mol
Exact Mass908.31
IUPAC NameN-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentyl]-N'-hydroxy-N'-[5-[[4-(methylcarbamothioylamino)phenyl]carbamothioylamino]pentyl]butanediamide;zirconium;dihydrate
SMILESCNC(=S)Nc1ccc(NC(=S)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)CCCCCCN(O)C(C)=O)cc1.O.O.[Zr]
InChIInChI=1S/C35H58N8O8S2.2H2O.Zr/c1-27(44)41(49)24-10-4-3-7-13-30(45)18-20-32(47)42(50)25-11-5-8-22-37-31(46)19-21-33(48)43(51)26-12-6-9-23-38-35(53)40-29-16-14-28(15-17-29)39-34(52)36-2;;;/h14-17,49-51H,3-13,18-26H2,1-2H3,(H,37,46)(H2,36,39,52)(H2,38,40,53);2*1H2;
InChIKeyPAZOFSTYQDXFAY-UHFFFAOYSA-N
XLogP2.45
TPSA278.91 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.28
LogP ≤ 52.45
H-Bond Donors ≤ 58
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-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentyl]-N'-hydroxy-N'-[5-[[4-(methylcarbamothioylamino)phenyl]carbamothioylamino]pentyl]butanediamide;zirconium;dihydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentyl]-N'-hydroxy-N'-[5-[[4-(methylcarbamothioylamino)phenyl]carbamothioylamino]pentyl]butanediamide;zirconium;dihydrate?
The IUPAC name of N-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentyl]-N'-hydroxy-N'-[5-[[4-(methylcarbamothioylamino)phenyl]carbamothioylamino]pentyl]butanediamide;zirconium;dihydrate (CID 157396956) is N-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentyl]-N'-hydroxy-N'-[5-[[4-(methylcarbamothioylamino)phenyl]carbamothioylamino]pentyl]butanediamide;zirconium;dihydrate.
What is the SMILES notation for N-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentyl]-N'-hydroxy-N'-[5-[[4-(methylcarbamothioylamino)phenyl]carbamothioylamino]pentyl]butanediamide;zirconium;dihydrate?
The canonical SMILES for N-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentyl]-N'-hydroxy-N'-[5-[[4-(methylcarbamothioylamino)phenyl]carbamothioylamino]pentyl]butanediamide;zirconium;dihydrate is CNC(=S)Nc1ccc(NC(=S)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)CCCCCCN(O)C(C)=O)cc1.O.O.[Zr].
What is the InChIKey of N-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentyl]-N'-hydroxy-N'-[5-[[4-(methylcarbamothioylamino)phenyl]carbamothioylamino]pentyl]butanediamide;zirconium;dihydrate?
The InChIKey is PAZOFSTYQDXFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H58N8O8S2.2H2O.Zr/c1-27(44)41(49)24-10-4-3-7-13-30(45)18-20-32(47)42(50)25-11-5-8-22-37-31(46)19-21-33(48)43(51)26-12-6-9-23-38-35(53)40-29-16-14-28(15-17-29)39-34(52)36-2;;;/h14-17,49-51H,3-13,18-26H2,1-2H3,(H,37,46)(H2,36,39,52)(H2,38,40,53);2*1H2;.
What are the key properties of N-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentyl]-N'-hydroxy-N'-[5-[[4-(methylcarbamothioylamino)phenyl]carbamothioylamino]pentyl]butanediamide;zirconium;dihydrate?
N-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentyl]-N'-hydroxy-N'-[5-[[4-(methylcarbamothioylamino)phenyl]carbamothioylamino]pentyl]butanediamide;zirconium;dihydrate has a molecular weight of 910.28 g/mol, XLogP of 2.45, 27 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentyl]-N'-hydroxy-N'-[5-[[4-(methylcarbamothioylamino)phenyl]carbamothioylamino]pentyl]butanediamide;zirconium;dihydrate is sourced from PubChem (CID 157396956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).