N-butyl-6-[6-[6-[[2-(3-nitroanilino)acetyl]amino]hexanoylamino]hexanoylamino]hexanamide

C30H50N6O6 — CID 129082384

IUPACN-butyl-6-[6-[6-[[2-(3-nitroanilino)acetyl]amino]hexanoylamino]hexanoylamino]hexanamide
SMILESCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CNc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C30H50N6O6/c1-2-3-19-31-27(37)16-7-4-10-20-32-28(38)17-8-5-11-21-33-29(39)18-9-6-12-22-34-30(40)24-35-25-14-13-15-26(23-25)36(41)42/h13-15,23,35H,2-12,16-22,24H2,1H3,(H,31,37)(H,32,38)(H,33,39)(H,34,40)
InChIKeySVOJYWVBOTUZEB-UHFFFAOYSA-N
MW590.77 g/mol
LogP3.95
Rot. Bonds25

About N-butyl-6-[6-[6-[[2-(3-nitroanilino)acetyl]amino]hexanoylamino]hexanoylamino]hexanamide

N-butyl-6-[6-[6-[[2-(3-nitroanilino)acetyl]amino]hexanoylamino]hexanoylamino]hexanamide (PubChem CID 129082384) has the molecular formula C30H50N6O6 and a molecular weight of 590.77 g/mol. Its IUPAC name is N-butyl-6-[6-[6-[[2-(3-nitroanilino)acetyl]amino]hexanoylamino]hexanoylamino]hexanamide.

Molecular Properties

Compound NameN-butyl-6-[6-[6-[[2-(3-nitroanilino)acetyl]amino]hexanoylamino]hexanoylamino]hexanamide
PubChem CID129082384
Molecular FormulaC30H50N6O6
Molecular Weight590.77 g/mol
Exact Mass590.38
IUPAC NameN-butyl-6-[6-[6-[[2-(3-nitroanilino)acetyl]amino]hexanoylamino]hexanoylamino]hexanamide
SMILESCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CNc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C30H50N6O6/c1-2-3-19-31-27(37)16-7-4-10-20-32-28(38)17-8-5-11-21-33-29(39)18-9-6-12-22-34-30(40)24-35-25-14-13-15-26(23-25)36(41)42/h13-15,23,35H,2-12,16-22,24H2,1H3,(H,31,37)(H,32,38)(H,33,39)(H,34,40)
InChIKeySVOJYWVBOTUZEB-UHFFFAOYSA-N
XLogP3.95
TPSA171.57 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.77
LogP ≤ 53.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-2-(3-nitroanilino)acetamide
CID 113218646
2-chloro-N-(3-nitrophenyl)acetamide;N-(2-hydroxyethyl)-2-(3-nitroanilino)acetamide
CID 87642861
1-(3-nitroanilino)propan-2-one
CID 141021170
3-nitro-N'-tetradecanoylbenzohydrazide
CID 54791907
N-butan-2-yl-3-(3-nitroanilino)propanamide
CID 54893739
(2,5-dioxopyrrolidin-1-yl) 6-[[9-(3-nitroanilino)-8-oxononanoyl]amino]hexanoate;N-(3-tritiosulfanylpropyl)thiohydroxylamine
CID 159247575
(Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide
CID 22301701
N-(3-fluoro-4-methylphenyl)-2-(3-nitroanilino)acetamide
CID 8933282
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
3-(3-nitroanilino)propanoic acid
CID 3428930
N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]tetradecanamide
CID 98130379
4-(methylamino)-N-(3-nitrophenyl)butanamide;hydrochloride
CID 119670737

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-[6-[6-[[2-(3-nitroanilino)acetyl]amino]hexanoylamino]hexanoylamino]hexanamide?
The IUPAC name of N-butyl-6-[6-[6-[[2-(3-nitroanilino)acetyl]amino]hexanoylamino]hexanoylamino]hexanamide (CID 129082384) is N-butyl-6-[6-[6-[[2-(3-nitroanilino)acetyl]amino]hexanoylamino]hexanoylamino]hexanamide.
What is the SMILES notation for N-butyl-6-[6-[6-[[2-(3-nitroanilino)acetyl]amino]hexanoylamino]hexanoylamino]hexanamide?
The canonical SMILES for N-butyl-6-[6-[6-[[2-(3-nitroanilino)acetyl]amino]hexanoylamino]hexanoylamino]hexanamide is CCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CNc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-butyl-6-[6-[6-[[2-(3-nitroanilino)acetyl]amino]hexanoylamino]hexanoylamino]hexanamide?
The InChIKey is SVOJYWVBOTUZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N6O6/c1-2-3-19-31-27(37)16-7-4-10-20-32-28(38)17-8-5-11-21-33-29(39)18-9-6-12-22-34-30(40)24-35-25-14-13-15-26(23-25)36(41)42/h13-15,23,35H,2-12,16-22,24H2,1H3,(H,31,37)(H,32,38)(H,33,39)(H,34,40).
What are the key properties of N-butyl-6-[6-[6-[[2-(3-nitroanilino)acetyl]amino]hexanoylamino]hexanoylamino]hexanamide?
N-butyl-6-[6-[6-[[2-(3-nitroanilino)acetyl]amino]hexanoylamino]hexanoylamino]hexanamide has a molecular weight of 590.77 g/mol, XLogP of 3.95, 25 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-[6-[6-[[2-(3-nitroanilino)acetyl]amino]hexanoylamino]hexanoylamino]hexanamide is sourced from PubChem (CID 129082384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).