4-[5-[hydroxy-[4-[5-[hydroxy(10-methylundecanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentylamino]-4-oxobutanoic acid

C30H56N4O8 — CID 163181898

IUPAC4-[5-[hydroxy-[4-[5-[hydroxy(10-methylundecanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentylamino]-4-oxobutanoic acid
SMILESCC(C)CCCCCCCCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O
InChIInChI=1S/C30H56N4O8/c1-25(2)15-9-5-3-4-6-10-16-28(37)33(41)23-13-7-11-21-31-26(35)17-19-29(38)34(42)24-14-8-12-22-32-27(36)18-20-30(39)40/h25,41-42H,3-24H2,1-2H3,(H,31,35)(H,32,36)(H,39,40)
InChIKeyZKYSAJOWEPQAFE-UHFFFAOYSA-N
MW600.80 g/mol
LogP4.42
Rot. Bonds27

About 4-[5-[hydroxy-[4-[5-[hydroxy(10-methylundecanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentylamino]-4-oxobutanoic acid

4-[5-[hydroxy-[4-[5-[hydroxy(10-methylundecanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentylamino]-4-oxobutanoic acid (PubChem CID 163181898) has the molecular formula C30H56N4O8 and a molecular weight of 600.80 g/mol. Its IUPAC name is 4-[5-[hydroxy-[4-[5-[hydroxy(10-methylundecanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-[hydroxy-[4-[5-[hydroxy(10-methylundecanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentylamino]-4-oxobutanoic acid
PubChem CID163181898
Molecular FormulaC30H56N4O8
Molecular Weight600.80 g/mol
Exact Mass600.41
IUPAC Name4-[5-[hydroxy-[4-[5-[hydroxy(10-methylundecanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentylamino]-4-oxobutanoic acid
SMILESCC(C)CCCCCCCCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O
InChIInChI=1S/C30H56N4O8/c1-25(2)15-9-5-3-4-6-10-16-28(37)33(41)23-13-7-11-21-31-26(35)17-19-29(38)34(42)24-14-8-12-22-32-27(36)18-20-30(39)40/h25,41-42H,3-24H2,1-2H3,(H,31,35)(H,32,36)(H,39,40)
InChIKeyZKYSAJOWEPQAFE-UHFFFAOYSA-N
XLogP4.42
TPSA176.58 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.80
LogP ≤ 54.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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'-hexyl-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy(4-methylpentanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide
CID 160650527
4-[hydroxy-[5-[[4-[hydroxy(5-hydroxypentyl)amino]-4-oxobutanoyl]amino]pentyl]amino]-4-oxobutanoic acid
CID 71613703
4-[5-[[4-[5-[[4-[4-aminobutyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-4-oxobutanoic acid
CID 175663380
3-(7-methyloctanoylamino)propanoic acid
CID 115729984
4-methyl-N-(6-methylheptyl)pentanamide
CID 129055781
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-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentyl)-N'-hydroxybutanediamide;bis(2-aminopentanedioic acid);azane
CID 173288984
4-[6-(3-carboxypropanoylamino)hexylamino]-4-oxobutanoic acid
CID 3888239
N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-(hydroxyamino)pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide
CID 10257560
N-hexyl-6-methylheptanamide
CID 141197249
4-[[4-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]-3-fluorobutyl]amino]-4-oxobutanoic acid
CID 163108984

Frequently Asked Questions

What is the IUPAC name of 4-[5-[hydroxy-[4-[5-[hydroxy(10-methylundecanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[5-[hydroxy-[4-[5-[hydroxy(10-methylundecanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentylamino]-4-oxobutanoic acid (CID 163181898) is 4-[5-[hydroxy-[4-[5-[hydroxy(10-methylundecanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-[hydroxy-[4-[5-[hydroxy(10-methylundecanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-[hydroxy-[4-[5-[hydroxy(10-methylundecanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentylamino]-4-oxobutanoic acid is CC(C)CCCCCCCCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O.
What is the InChIKey of 4-[5-[hydroxy-[4-[5-[hydroxy(10-methylundecanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentylamino]-4-oxobutanoic acid?
The InChIKey is ZKYSAJOWEPQAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56N4O8/c1-25(2)15-9-5-3-4-6-10-16-28(37)33(41)23-13-7-11-21-31-26(35)17-19-29(38)34(42)24-14-8-12-22-32-27(36)18-20-30(39)40/h25,41-42H,3-24H2,1-2H3,(H,31,35)(H,32,36)(H,39,40).
What are the key properties of 4-[5-[hydroxy-[4-[5-[hydroxy(10-methylundecanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentylamino]-4-oxobutanoic acid?
4-[5-[hydroxy-[4-[5-[hydroxy(10-methylundecanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentylamino]-4-oxobutanoic acid has a molecular weight of 600.80 g/mol, XLogP of 4.42, 27 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[hydroxy-[4-[5-[hydroxy(10-methylundecanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentylamino]-4-oxobutanoic acid is sourced from PubChem (CID 163181898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).