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

C35H56N8O8S2 — CID 163694821

IUPACN'-[5-[[4-(ethanethioylamino)phenyl]carbamothioylamino]pentyl]-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy(prop-2-enoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide
SMILESC=CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=S)Nc1ccc(NC(C)=S)cc1
InChIInChI=1S/C35H56N8O8S2/c1-3-32(46)41(49)24-10-4-7-21-36-30(44)17-19-33(47)42(50)25-11-5-8-22-37-31(45)18-20-34(48)43(51)26-12-6-9-23-38-35(53)40-29-15-13-28(14-16-29)39-27(2)52/h3,13-16,49-51H,1,4-12,17-26H2,2H3,(H,36,44)(H,37,45)(H,39,52)(H2,38,40,53)
InChIKeyJWBHOAKDRJPUNE-UHFFFAOYSA-N
MW781.01 g/mol
LogP3.88
Rot. Bonds27

About 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

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 (PubChem CID 163694821) has the molecular formula C35H56N8O8S2 and a molecular weight of 781.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[5-[[4-(ethanethioylamino)phenyl]carbamothioylamino]pentyl]-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy(prop-2-enoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide
PubChem CID163694821
Molecular FormulaC35H56N8O8S2
Molecular Weight781.01 g/mol
Exact Mass780.37
IUPAC NameN'-[5-[[4-(ethanethioylamino)phenyl]carbamothioylamino]pentyl]-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy(prop-2-enoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide
SMILESC=CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=S)Nc1ccc(NC(C)=S)cc1
InChIInChI=1S/C35H56N8O8S2/c1-3-32(46)41(49)24-10-4-7-21-36-30(44)17-19-33(47)42(50)25-11-5-8-22-37-31(45)18-20-34(48)43(51)26-12-6-9-23-38-35(53)40-29-15-13-28(14-16-29)39-27(2)52/h3,13-16,49-51H,1,4-12,17-26H2,2H3,(H,36,44)(H,37,45)(H,39,52)(H2,38,40,53)
InChIKeyJWBHOAKDRJPUNE-UHFFFAOYSA-N
XLogP3.88
TPSA215.91 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.01
LogP ≤ 53.88
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-[[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-[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-formamidopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy-(2-phenylacetyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide
CID 154585454
1-(4-methylphenyl)-3-(6-oxoheptyl)thiourea
CID 144635963
N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[4-aminobutyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide
CID 154585411
N-(5-acetamidopentyl)-N'-[5-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide
CID 175363738
4-[hydroxy-[5-[[4-[hydroxy(5-hydroxypentyl)amino]-4-oxobutanoyl]amino]pentyl]amino]-4-oxobutanoic acid
CID 71613703
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-aminopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy-(2-phenylacetyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide
CID 146682101
4-[5-[[4-[5-[[4-[4-aminobutyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-4-oxobutanoic acid
CID 175663380

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=S)Nc1ccc(NC(C)=S)cc1.
What is the InChIKey of 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?
The InChIKey is JWBHOAKDRJPUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56N8O8S2/c1-3-32(46)41(49)24-10-4-7-21-36-30(44)17-19-33(47)42(50)25-11-5-8-22-37-31(45)18-20-34(48)43(51)26-12-6-9-23-38-35(53)40-29-15-13-28(14-16-29)39-27(2)52/h3,13-16,49-51H,1,4-12,17-26H2,2H3,(H,36,44)(H,37,45)(H,39,52)(H2,38,40,53).
What are the key properties of 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?
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 has a molecular weight of 781.01 g/mol, XLogP of 3.88, 27 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163694821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).