6-[[6-[(5-chloro-5-oxopentanoyl)amino]-3,3,5-trimethylhexyl]amino]-6-oxohexanoyl chloride

C20H34Cl2N2O4 — CID 90278062

IUPAC6-[[6-[(5-chloro-5-oxopentanoyl)amino]-3,3,5-trimethylhexyl]amino]-6-oxohexanoyl chloride
SMILESCC(CNC(=O)CCCC(=O)Cl)CC(C)(C)CCNC(=O)CCCCC(=O)Cl
InChIInChI=1S/C20H34Cl2N2O4/c1-15(14-24-19(28)10-6-8-17(22)26)13-20(2,3)11-12-23-18(27)9-5-4-7-16(21)25/h15H,4-14H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyKHWSDIFJABORRQ-UHFFFAOYSA-N
MW437.41 g/mol
LogP3.92
Rot. Bonds16

About 6-[[6-[(5-chloro-5-oxopentanoyl)amino]-3,3,5-trimethylhexyl]amino]-6-oxohexanoyl chloride

6-[[6-[(5-chloro-5-oxopentanoyl)amino]-3,3,5-trimethylhexyl]amino]-6-oxohexanoyl chloride (PubChem CID 90278062) has the molecular formula C20H34Cl2N2O4 and a molecular weight of 437.41 g/mol. Its IUPAC name is 6-[[6-[(5-chloro-5-oxopentanoyl)amino]-3,3,5-trimethylhexyl]amino]-6-oxohexanoyl chloride.

Molecular Properties

Compound Name6-[[6-[(5-chloro-5-oxopentanoyl)amino]-3,3,5-trimethylhexyl]amino]-6-oxohexanoyl chloride
PubChem CID90278062
Molecular FormulaC20H34Cl2N2O4
Molecular Weight437.41 g/mol
Exact Mass436.19
IUPAC Name6-[[6-[(5-chloro-5-oxopentanoyl)amino]-3,3,5-trimethylhexyl]amino]-6-oxohexanoyl chloride
SMILESCC(CNC(=O)CCCC(=O)Cl)CC(C)(C)CCNC(=O)CCCCC(=O)Cl
InChIInChI=1S/C20H34Cl2N2O4/c1-15(14-24-19(28)10-6-8-17(22)26)13-20(2,3)11-12-23-18(27)9-5-4-7-16(21)25/h15H,4-14H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyKHWSDIFJABORRQ-UHFFFAOYSA-N
XLogP3.92
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[[6-[(5-chloro-5-oxopentanoyl)amino]-3,3,5-trimethylhexyl]amino]-6-oxohexanoyl chloride with MolForge

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Related Compounds

N-(3,3-dimethylbutyl)-4-(methylamino)butanamide
CID 115738133
N-[3-(hexadecanoylamino)-2-methylpropyl]hexadecanamide
CID 130353709
2-[[2-[[6-[[2-(2-methoxyethylamino)-2-oxoacetyl]amino]-2,4,4-trimethylhexyl]amino]-2-oxoacetyl]amino]ethyl acetate
CID 118934885
6-(propan-2-ylamino)-N-[2-(2,4,4-trimethylpentylamino)ethyl]hexanamide
CID 129083201
N-(5,5-dimethylhexyl)-6,6-dimethylheptanamide
CID 155613162
N-(2-methylpentyl)hexanamide
CID 173325003
3,3-dimethyl-N-(2,4,4,5-tetramethylhexyl)hexanamide
CID 155456074
6-(7-aminoheptanoylamino)-4,4-dimethylhexanoic acid
CID 65285837
5-amino-N-(4-hydroxy-2-methylbutyl)pentanamide
CID 66090702
N-(3-amino-2,2-dimethylpropyl)-6-methylheptanamide
CID 115271093
N,N'-bis(3-methylbutyl)hexanediamide
CID 5045138
5-amino-N-(3,3,3-trifluoropropyl)hexanamide
CID 82851486

Frequently Asked Questions

What is the IUPAC name of 6-[[6-[(5-chloro-5-oxopentanoyl)amino]-3,3,5-trimethylhexyl]amino]-6-oxohexanoyl chloride?
The IUPAC name of 6-[[6-[(5-chloro-5-oxopentanoyl)amino]-3,3,5-trimethylhexyl]amino]-6-oxohexanoyl chloride (CID 90278062) is 6-[[6-[(5-chloro-5-oxopentanoyl)amino]-3,3,5-trimethylhexyl]amino]-6-oxohexanoyl chloride.
What is the SMILES notation for 6-[[6-[(5-chloro-5-oxopentanoyl)amino]-3,3,5-trimethylhexyl]amino]-6-oxohexanoyl chloride?
The canonical SMILES for 6-[[6-[(5-chloro-5-oxopentanoyl)amino]-3,3,5-trimethylhexyl]amino]-6-oxohexanoyl chloride is CC(CNC(=O)CCCC(=O)Cl)CC(C)(C)CCNC(=O)CCCCC(=O)Cl.
What is the InChIKey of 6-[[6-[(5-chloro-5-oxopentanoyl)amino]-3,3,5-trimethylhexyl]amino]-6-oxohexanoyl chloride?
The InChIKey is KHWSDIFJABORRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34Cl2N2O4/c1-15(14-24-19(28)10-6-8-17(22)26)13-20(2,3)11-12-23-18(27)9-5-4-7-16(21)25/h15H,4-14H2,1-3H3,(H,23,27)(H,24,28).
What are the key properties of 6-[[6-[(5-chloro-5-oxopentanoyl)amino]-3,3,5-trimethylhexyl]amino]-6-oxohexanoyl chloride?
6-[[6-[(5-chloro-5-oxopentanoyl)amino]-3,3,5-trimethylhexyl]amino]-6-oxohexanoyl chloride has a molecular weight of 437.41 g/mol, XLogP of 3.92, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-[(5-chloro-5-oxopentanoyl)amino]-3,3,5-trimethylhexyl]amino]-6-oxohexanoyl chloride is sourced from PubChem (CID 90278062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).