4-[hydroxy-[5-[[4-[hydroxy(5-hydroxypentyl)amino]-4-oxobutanoyl]amino]pentyl]amino]-4-oxobutanoic acid

C18H33N3O8 — CID 71613703

IUPAC4-[hydroxy-[5-[[4-[hydroxy(5-hydroxypentyl)amino]-4-oxobutanoyl]amino]pentyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCO
InChIInChI=1S/C18H33N3O8/c22-14-6-2-5-13-20(28)16(24)8-7-15(23)19-11-3-1-4-12-21(29)17(25)9-10-18(26)27/h22,28-29H,1-14H2,(H,19,23)(H,26,27)
InChIKeyVFGYZPDWCOHDOX-UHFFFAOYSA-N
MW419.48 g/mol
LogP0.52
Rot. Bonds17

About 4-[hydroxy-[5-[[4-[hydroxy(5-hydroxypentyl)amino]-4-oxobutanoyl]amino]pentyl]amino]-4-oxobutanoic acid

4-[hydroxy-[5-[[4-[hydroxy(5-hydroxypentyl)amino]-4-oxobutanoyl]amino]pentyl]amino]-4-oxobutanoic acid (PubChem CID 71613703) has the molecular formula C18H33N3O8 and a molecular weight of 419.48 g/mol. Its IUPAC name is 4-[hydroxy-[5-[[4-[hydroxy(5-hydroxypentyl)amino]-4-oxobutanoyl]amino]pentyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[hydroxy-[5-[[4-[hydroxy(5-hydroxypentyl)amino]-4-oxobutanoyl]amino]pentyl]amino]-4-oxobutanoic acid
PubChem CID71613703
Molecular FormulaC18H33N3O8
Molecular Weight419.48 g/mol
Exact Mass419.23
IUPAC Name4-[hydroxy-[5-[[4-[hydroxy(5-hydroxypentyl)amino]-4-oxobutanoyl]amino]pentyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCO
InChIInChI=1S/C18H33N3O8/c22-14-6-2-5-13-20(28)16(24)8-7-15(23)19-11-3-1-4-12-21(29)17(25)9-10-18(26)27/h22,28-29H,1-14H2,(H,19,23)(H,26,27)
InChIKeyVFGYZPDWCOHDOX-UHFFFAOYSA-N
XLogP0.52
TPSA167.71 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 50.52
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

4-[5-[[4-[5-[[4-[4-aminobutyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-4-oxobutanoic acid
CID 175663380
4-(6-hydroxyhexylamino)-4-oxobutanoic acid
CID 82675255
4-[5-[hydroxy-[4-[5-[hydroxy(10-methylundecanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentylamino]-4-oxobutanoic acid
CID 163181898
4-[6-(3-carboxypropanoylamino)hexylamino]-4-oxobutanoic acid
CID 3888239
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-[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
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
4-[[4-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]-3-fluorobutyl]amino]-4-oxobutanoic acid
CID 163108984
N'-hexyl-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy(4-methylpentanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide
CID 160650527

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-[5-[[4-[hydroxy(5-hydroxypentyl)amino]-4-oxobutanoyl]amino]pentyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[hydroxy-[5-[[4-[hydroxy(5-hydroxypentyl)amino]-4-oxobutanoyl]amino]pentyl]amino]-4-oxobutanoic acid (CID 71613703) is 4-[hydroxy-[5-[[4-[hydroxy(5-hydroxypentyl)amino]-4-oxobutanoyl]amino]pentyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[hydroxy-[5-[[4-[hydroxy(5-hydroxypentyl)amino]-4-oxobutanoyl]amino]pentyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[hydroxy-[5-[[4-[hydroxy(5-hydroxypentyl)amino]-4-oxobutanoyl]amino]pentyl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCO.
What is the InChIKey of 4-[hydroxy-[5-[[4-[hydroxy(5-hydroxypentyl)amino]-4-oxobutanoyl]amino]pentyl]amino]-4-oxobutanoic acid?
The InChIKey is VFGYZPDWCOHDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O8/c22-14-6-2-5-13-20(28)16(24)8-7-15(23)19-11-3-1-4-12-21(29)17(25)9-10-18(26)27/h22,28-29H,1-14H2,(H,19,23)(H,26,27).
What are the key properties of 4-[hydroxy-[5-[[4-[hydroxy(5-hydroxypentyl)amino]-4-oxobutanoyl]amino]pentyl]amino]-4-oxobutanoic acid?
4-[hydroxy-[5-[[4-[hydroxy(5-hydroxypentyl)amino]-4-oxobutanoyl]amino]pentyl]amino]-4-oxobutanoic acid has a molecular weight of 419.48 g/mol, XLogP of 0.52, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-[5-[[4-[hydroxy(5-hydroxypentyl)amino]-4-oxobutanoyl]amino]pentyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 71613703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).