N'-[1-(6-amino-3-methyl-6-oxohexan-3-yl)oxy-3-methylpentan-3-yl]-N-[4-(3,5-dioxohexyl)phenyl]pentanediamide

C30H47N3O6 — CID 143668136

IUPACN'-[1-(6-amino-3-methyl-6-oxohexan-3-yl)oxy-3-methylpentan-3-yl]-N-[4-(3,5-dioxohexyl)phenyl]pentanediamide
SMILESCCC(C)(CCOC(C)(CC)CCC(N)=O)NC(=O)CCCC(=O)Nc1ccc(CCC(=O)CC(C)=O)cc1
InChIInChI=1S/C30H47N3O6/c1-6-29(4,19-20-39-30(5,7-2)18-17-26(31)36)33-28(38)10-8-9-27(37)32-24-14-11-23(12-15-24)13-16-25(35)21-22(3)34/h11-12,14-15H,6-10,13,16-21H2,1-5H3,(H2,31,36)(H,32,37)(H,33,38)
InChIKeyJCNCOLHMNAILGT-UHFFFAOYSA-N
MW545.72 g/mol
LogP4.40
Rot. Bonds20

About N'-[1-(6-amino-3-methyl-6-oxohexan-3-yl)oxy-3-methylpentan-3-yl]-N-[4-(3,5-dioxohexyl)phenyl]pentanediamide

N'-[1-(6-amino-3-methyl-6-oxohexan-3-yl)oxy-3-methylpentan-3-yl]-N-[4-(3,5-dioxohexyl)phenyl]pentanediamide (PubChem CID 143668136) has the molecular formula C30H47N3O6 and a molecular weight of 545.72 g/mol. Its IUPAC name is N'-[1-(6-amino-3-methyl-6-oxohexan-3-yl)oxy-3-methylpentan-3-yl]-N-[4-(3,5-dioxohexyl)phenyl]pentanediamide.

Molecular Properties

Compound NameN'-[1-(6-amino-3-methyl-6-oxohexan-3-yl)oxy-3-methylpentan-3-yl]-N-[4-(3,5-dioxohexyl)phenyl]pentanediamide
PubChem CID143668136
Molecular FormulaC30H47N3O6
Molecular Weight545.72 g/mol
Exact Mass545.35
IUPAC NameN'-[1-(6-amino-3-methyl-6-oxohexan-3-yl)oxy-3-methylpentan-3-yl]-N-[4-(3,5-dioxohexyl)phenyl]pentanediamide
SMILESCCC(C)(CCOC(C)(CC)CCC(N)=O)NC(=O)CCCC(=O)Nc1ccc(CCC(=O)CC(C)=O)cc1
InChIInChI=1S/C30H47N3O6/c1-6-29(4,19-20-39-30(5,7-2)18-17-26(31)36)33-28(38)10-8-9-27(37)32-24-14-11-23(12-15-24)13-16-25(35)21-22(3)34/h11-12,14-15H,6-10,13,16-21H2,1-5H3,(H2,31,36)(H,32,37)(H,33,38)
InChIKeyJCNCOLHMNAILGT-UHFFFAOYSA-N
XLogP4.40
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.72
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3,5-dioxohexyl)phenyl]-7,7-dimethyl-5-oxooctanamide
CID 58078857
N-[4-(3,5-dioxohexyl)phenyl]-N',N'-diethylpentanediamide
CID 171556867
6-(4-tert-butylphenyl)hexane-2,4-dione
CID 91111735
3-(4-ethylphenyl)-N-(1-hydroxy-2-methylbutan-2-yl)propanamide
CID 64557976
2-(4-acetamidophenyl)-N-(1-hydroxy-3-methylpentan-3-yl)acetamide
CID 103946030
N-(1-hydroxy-2-methylbutan-2-yl)-3-(4-methylphenyl)propanamide
CID 64558137
5-[3-(4-ethylphenoxy)-3-methylbutoxy]-5-methylheptan-2-one
CID 146406541
N-(1-bromo-3-methylpentan-3-yl)-4-phenylbutanamide
CID 114153222
N-[3-(6-acetamido-3-acetyl-5-aminocyclohex-2-en-1-yl)oxypropyl]-N'-[4-(3,5-dioxohexyl)phenyl]pentanediamide
CID 91279906
N-(4-butylphenyl)-4-phenylbutanamide
CID 7313944
N-[4-(4-oxopentyl)phenyl]-4-phenylbutanamide
CID 21335633
N,N'-bis[4-(3-phenylpropanoylamino)phenyl]pentanediamide
CID 17233797

Frequently Asked Questions

What is the IUPAC name of N'-[1-(6-amino-3-methyl-6-oxohexan-3-yl)oxy-3-methylpentan-3-yl]-N-[4-(3,5-dioxohexyl)phenyl]pentanediamide?
The IUPAC name of N'-[1-(6-amino-3-methyl-6-oxohexan-3-yl)oxy-3-methylpentan-3-yl]-N-[4-(3,5-dioxohexyl)phenyl]pentanediamide (CID 143668136) is N'-[1-(6-amino-3-methyl-6-oxohexan-3-yl)oxy-3-methylpentan-3-yl]-N-[4-(3,5-dioxohexyl)phenyl]pentanediamide.
What is the SMILES notation for N'-[1-(6-amino-3-methyl-6-oxohexan-3-yl)oxy-3-methylpentan-3-yl]-N-[4-(3,5-dioxohexyl)phenyl]pentanediamide?
The canonical SMILES for N'-[1-(6-amino-3-methyl-6-oxohexan-3-yl)oxy-3-methylpentan-3-yl]-N-[4-(3,5-dioxohexyl)phenyl]pentanediamide is CCC(C)(CCOC(C)(CC)CCC(N)=O)NC(=O)CCCC(=O)Nc1ccc(CCC(=O)CC(C)=O)cc1.
What is the InChIKey of N'-[1-(6-amino-3-methyl-6-oxohexan-3-yl)oxy-3-methylpentan-3-yl]-N-[4-(3,5-dioxohexyl)phenyl]pentanediamide?
The InChIKey is JCNCOLHMNAILGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N3O6/c1-6-29(4,19-20-39-30(5,7-2)18-17-26(31)36)33-28(38)10-8-9-27(37)32-24-14-11-23(12-15-24)13-16-25(35)21-22(3)34/h11-12,14-15H,6-10,13,16-21H2,1-5H3,(H2,31,36)(H,32,37)(H,33,38).
What are the key properties of N'-[1-(6-amino-3-methyl-6-oxohexan-3-yl)oxy-3-methylpentan-3-yl]-N-[4-(3,5-dioxohexyl)phenyl]pentanediamide?
N'-[1-(6-amino-3-methyl-6-oxohexan-3-yl)oxy-3-methylpentan-3-yl]-N-[4-(3,5-dioxohexyl)phenyl]pentanediamide has a molecular weight of 545.72 g/mol, XLogP of 4.40, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(6-amino-3-methyl-6-oxohexan-3-yl)oxy-3-methylpentan-3-yl]-N-[4-(3,5-dioxohexyl)phenyl]pentanediamide is sourced from PubChem (CID 143668136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).