4-[[4-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]-3-fluorobutyl]amino]-4-oxobutanoic acid

C17H31FN4O6 — CID 163108984

IUPAC4-[[4-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]-3-fluorobutyl]amino]-4-oxobutanoic acid
SMILESNCCCCCN(O)C(=O)CCC(=O)NCC(F)CCNC(=O)CCC(=O)O
InChIInChI=1S/C17H31FN4O6/c18-13(8-10-20-14(23)5-7-17(26)27)12-21-15(24)4-6-16(25)22(28)11-3-1-2-9-19/h13,28H,1-12,19H2,(H,20,23)(H,21,24)(H,26,27)
InChIKeyGJZLRSJDAUQRJQ-UHFFFAOYSA-N
MW406.46 g/mol
LogP-0.06
Rot. Bonds16

About 4-[[4-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]-3-fluorobutyl]amino]-4-oxobutanoic acid

4-[[4-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]-3-fluorobutyl]amino]-4-oxobutanoic acid (PubChem CID 163108984) has the molecular formula C17H31FN4O6 and a molecular weight of 406.46 g/mol. Its IUPAC name is 4-[[4-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]-3-fluorobutyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]-3-fluorobutyl]amino]-4-oxobutanoic acid
PubChem CID163108984
Molecular FormulaC17H31FN4O6
Molecular Weight406.46 g/mol
Exact Mass406.22
IUPAC Name4-[[4-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]-3-fluorobutyl]amino]-4-oxobutanoic acid
SMILESNCCCCCN(O)C(=O)CCC(=O)NCC(F)CCNC(=O)CCC(=O)O
InChIInChI=1S/C17H31FN4O6/c18-13(8-10-20-14(23)5-7-17(26)27)12-21-15(24)4-6-16(25)22(28)11-3-1-2-9-19/h13,28H,1-12,19H2,(H,20,23)(H,21,24)(H,26,27)
InChIKeyGJZLRSJDAUQRJQ-UHFFFAOYSA-N
XLogP-0.06
TPSA162.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 5-0.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-[[4-[[4-[(4-amino-3-fluorobutyl)-hydroxyamino]-4-oxobutanoyl]amino]-3-fluorobutyl]-hydroxyamino]-4-oxobutanoic acid
CID 163109056
4-[[4-[[4-[(4-acetamido-3-fluorobutyl)-hydroxyamino]-4-oxobutanoyl]amino]-3-fluorobutyl]-hydroxyamino]-4-oxobutanoic acid
CID 163110260
N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentyl)-N'-hydroxybutanediamide;bis(2-aminopentanedioic acid);azane
CID 173288984
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-aminopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy(3-hydroxypentanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide
CID 154585426
N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentyl)-N'-hydroxybutanediamide;gallane
CID 173092745
4-[5-[hydroxy-[4-[5-[hydroxy(10-methylundecanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentylamino]-4-oxobutanoic acid
CID 163181898
4-(8-aminooctylamino)-4-oxobutanoic acid
CID 118437583
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 4-[[4-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]-3-fluorobutyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]-3-fluorobutyl]amino]-4-oxobutanoic acid (CID 163108984) is 4-[[4-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]-3-fluorobutyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]-3-fluorobutyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]-3-fluorobutyl]amino]-4-oxobutanoic acid is NCCCCCN(O)C(=O)CCC(=O)NCC(F)CCNC(=O)CCC(=O)O.
What is the InChIKey of 4-[[4-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]-3-fluorobutyl]amino]-4-oxobutanoic acid?
The InChIKey is GJZLRSJDAUQRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31FN4O6/c18-13(8-10-20-14(23)5-7-17(26)27)12-21-15(24)4-6-16(25)22(28)11-3-1-2-9-19/h13,28H,1-12,19H2,(H,20,23)(H,21,24)(H,26,27).
What are the key properties of 4-[[4-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]-3-fluorobutyl]amino]-4-oxobutanoic acid?
4-[[4-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]-3-fluorobutyl]amino]-4-oxobutanoic acid has a molecular weight of 406.46 g/mol, XLogP of -0.06, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]-3-fluorobutyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 163108984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).