N-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-[(dipyridin-2-ylmethylideneamino)carbamothioyl]butanediamide

C41H61N11O10S — CID 42597236

IUPACN-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-[(dipyridin-2-ylmethylideneamino)carbamothioyl]butanediamide
SMILESCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)NC(=S)NN=C(c1ccccn1)c1ccccn1
InChIInChI=1S/C41H61N11O10S/c1-31(53)50(60)28-12-2-7-26-45-35(55)19-21-38(58)52(62)30-14-4-9-27-46-36(56)20-22-39(59)51(61)29-13-3-8-25-44-34(54)17-18-37(57)47-41(63)49-48-40(32-15-5-10-23-42-32)33-16-6-11-24-43-33/h5-6,10-11,15-16,23-24,60-62H,2-4,7-9,12-14,17-22,25-30H2,1H3,(H,44,54)(H,45,55)(H,46,56)(H2,47,49,57,63)
InChIKeyFWVVGAOYWGTVRD-UHFFFAOYSA-N
MW900.07 g/mol
LogP2.09
Rot. Bonds30

About N-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-[(dipyridin-2-ylmethylideneamino)carbamothioyl]butanediamide

N-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-[(dipyridin-2-ylmethylideneamino)carbamothioyl]butanediamide (PubChem CID 42597236) has the molecular formula C41H61N11O10S and a molecular weight of 900.07 g/mol. Its IUPAC name is N-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-[(dipyridin-2-ylmethylideneamino)carbamothioyl]butanediamide.

Molecular Properties

Compound NameN-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-[(dipyridin-2-ylmethylideneamino)carbamothioyl]butanediamide
PubChem CID42597236
Molecular FormulaC41H61N11O10S
Molecular Weight900.07 g/mol
Exact Mass899.43
IUPAC NameN-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-[(dipyridin-2-ylmethylideneamino)carbamothioyl]butanediamide
SMILESCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)NC(=S)NN=C(c1ccccn1)c1ccccn1
InChIInChI=1S/C41H61N11O10S/c1-31(53)50(60)28-12-2-7-26-45-35(55)19-21-38(58)52(62)30-14-4-9-27-46-36(56)20-22-39(59)51(61)29-13-3-8-25-44-34(54)17-18-37(57)47-41(63)49-48-40(32-15-5-10-23-42-32)33-16-6-11-24-43-33/h5-6,10-11,15-16,23-24,60-62H,2-4,7-9,12-14,17-22,25-30H2,1H3,(H,44,54)(H,45,55)(H,46,56)(H2,47,49,57,63)
InChIKeyFWVVGAOYWGTVRD-UHFFFAOYSA-N
XLogP2.09
TPSA288.19 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.07
LogP ≤ 52.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-[(dipyridin-2-ylmethylideneamino)carbamothioyl]butanediamide with MolForge

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Related Compounds

N-[[[3-[[[3-[[acetyl(hydroxy)amino]methylamino]-3-oxopropanoyl]-hydroxyamino]methylamino]-3-oxopropanoyl]-hydroxyamino]methyl]-N'-[(dipyridin-2-ylmethylideneamino)carbamoyl]butanediamide
CID 89019323
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-[[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-(hydroxyamino)pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide
CID 10257560
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-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[4-aminobutyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide
CID 154585411
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'-[5-[[4-[5-[bis[10-[chloro(triphenyl)-λ5-phosphanyl]decyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide
CID 153461613
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-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentyl]-N'-hydroxy-N'-[5-[[4-(methylcarbamothioylamino)phenyl]carbamothioylamino]pentyl]butanediamide;zirconium;dihydrate
CID 157396956
N'-(5-aminopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy-(2-phenylacetyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide
CID 146682101

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-[(dipyridin-2-ylmethylideneamino)carbamothioyl]butanediamide?
The IUPAC name of 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) is N-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-[(dipyridin-2-ylmethylideneamino)carbamothioyl]butanediamide.
What is the SMILES notation for N-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-[(dipyridin-2-ylmethylideneamino)carbamothioyl]butanediamide?
The canonical SMILES for N-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-[(dipyridin-2-ylmethylideneamino)carbamothioyl]butanediamide is CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)NC(=S)NN=C(c1ccccn1)c1ccccn1.
What is the InChIKey of N-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-[(dipyridin-2-ylmethylideneamino)carbamothioyl]butanediamide?
The InChIKey is FWVVGAOYWGTVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H61N11O10S/c1-31(53)50(60)28-12-2-7-26-45-35(55)19-21-38(58)52(62)30-14-4-9-27-46-36(56)20-22-39(59)51(61)29-13-3-8-25-44-34(54)17-18-37(57)47-41(63)49-48-40(32-15-5-10-23-42-32)33-16-6-11-24-43-33/h5-6,10-11,15-16,23-24,60-62H,2-4,7-9,12-14,17-22,25-30H2,1H3,(H,44,54)(H,45,55)(H,46,56)(H2,47,49,57,63).
What are the key properties of N-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-[(dipyridin-2-ylmethylideneamino)carbamothioyl]butanediamide?
N-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-[(dipyridin-2-ylmethylideneamino)carbamothioyl]butanediamide has a molecular weight of 900.07 g/mol, XLogP of 2.09, 30 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-[(dipyridin-2-ylmethylideneamino)carbamothioyl]butanediamide is sourced from PubChem (CID 42597236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).