N-[4-[[4-[5-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]butyl]pentan-1-imine oxide

C27H52N6O7 — CID 70678744

IUPACN-[4-[[4-[5-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]butyl]pentan-1-imine oxide
SMILESCCCC/C=[N+](\[O-])CCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN
InChIInChI=1S/C27H52N6O7/c1-2-3-9-20-31(38)21-12-8-19-30-25(35)14-16-27(37)33(40)23-11-5-7-18-29-24(34)13-15-26(36)32(39)22-10-4-6-17-28/h20,39-40H,2-19,21-23,28H2,1H3,(H,29,34)(H,30,35)/b31-20-
InChIKeyBVRULQCEMCYBAM-GTWSWNCMSA-N
MW572.75 g/mol
LogP2.07
Rot. Bonds25

About N-[4-[[4-[5-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]butyl]pentan-1-imine oxide

N-[4-[[4-[5-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]butyl]pentan-1-imine oxide (PubChem CID 70678744) has the molecular formula C27H52N6O7 and a molecular weight of 572.75 g/mol. Its IUPAC name is N-[4-[[4-[5-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]butyl]pentan-1-imine oxide.

Molecular Properties

Compound NameN-[4-[[4-[5-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]butyl]pentan-1-imine oxide
PubChem CID70678744
Molecular FormulaC27H52N6O7
Molecular Weight572.75 g/mol
Exact Mass572.39
IUPAC NameN-[4-[[4-[5-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]butyl]pentan-1-imine oxide
SMILESCCCC/C=[N+](\[O-])CCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN
InChIInChI=1S/C27H52N6O7/c1-2-3-9-20-31(38)21-12-8-19-30-25(35)14-16-27(37)33(40)23-11-5-7-18-29-24(34)13-15-26(36)32(39)22-10-4-6-17-28/h20,39-40H,2-19,21-23,28H2,1H3,(H,29,34)(H,30,35)/b31-20-
InChIKeyBVRULQCEMCYBAM-GTWSWNCMSA-N
XLogP2.07
TPSA191.37 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.75
LogP ≤ 52.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[4-[[4-[5-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]butyl]pentan-1-imine oxide with MolForge

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Related Compounds

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-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentyl)-N'-hydroxybutanediamide;gallane
CID 173092745
4-[5-[[4-[5-[[4-[4-aminobutyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-4-oxobutanoic acid
CID 175663380
N'-(5-aminopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy(3-hydroxypentanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide
CID 154585426
N-(4-aminobutyl)tetracosanamide
CID 171117181
N-(6-aminohexyl)dodecanamide
CID 13030555
N-(9-aminononyl)nonanamide
CID 154091260
N'-hexyl-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy(4-methylpentanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide
CID 160650527
N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentoxy)butanediamide
CID 87396043
6-amino-N-pentylhexanamide;hydrochloride
CID 51041459
5-amino-N-dodecylpentanamide;hydrochloride
CID 135363918

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[5-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]butyl]pentan-1-imine oxide?
The IUPAC name of N-[4-[[4-[5-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]butyl]pentan-1-imine oxide (CID 70678744) is N-[4-[[4-[5-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]butyl]pentan-1-imine oxide.
What is the SMILES notation for N-[4-[[4-[5-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]butyl]pentan-1-imine oxide?
The canonical SMILES for N-[4-[[4-[5-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]butyl]pentan-1-imine oxide is CCCC/C=[N+](\[O-])CCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN.
What is the InChIKey of N-[4-[[4-[5-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]butyl]pentan-1-imine oxide?
The InChIKey is BVRULQCEMCYBAM-GTWSWNCMSA-N. The full InChI is InChI=1S/C27H52N6O7/c1-2-3-9-20-31(38)21-12-8-19-30-25(35)14-16-27(37)33(40)23-11-5-7-18-29-24(34)13-15-26(36)32(39)22-10-4-6-17-28/h20,39-40H,2-19,21-23,28H2,1H3,(H,29,34)(H,30,35)/b31-20-.
What are the key properties of N-[4-[[4-[5-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]butyl]pentan-1-imine oxide?
N-[4-[[4-[5-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]butyl]pentan-1-imine oxide has a molecular weight of 572.75 g/mol, XLogP of 2.07, 25 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[5-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]butyl]pentan-1-imine oxide is sourced from PubChem (CID 70678744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).