N-(2,7-dioxooctan-4-yl)-2-formamidoheptanamide;N-methylhexan-2-amine

C23H45N3O4 — CID 170598036

IUPACN-(2,7-dioxooctan-4-yl)-2-formamidoheptanamide;N-methylhexan-2-amine
SMILESCCCCC(C)NC.CCCCCC(NC=O)C(=O)NC(CCC(C)=O)CC(C)=O
InChIInChI=1S/C16H28N2O4.C7H17N/c1-4-5-6-7-15(17-11-19)16(22)18-14(10-13(3)21)9-8-12(2)20;1-4-5-6-7(2)8-3/h11,14-15H,4-10H2,1-3H3,(H,17,19)(H,18,22);7-8H,4-6H2,1-3H3
InChIKeyIXSMAPZSOSHVJL-UHFFFAOYSA-N
MW427.63 g/mol
LogP3.30
Rot. Bonds17

About N-(2,7-dioxooctan-4-yl)-2-formamidoheptanamide;N-methylhexan-2-amine

N-(2,7-dioxooctan-4-yl)-2-formamidoheptanamide;N-methylhexan-2-amine (PubChem CID 170598036) has the molecular formula C23H45N3O4 and a molecular weight of 427.63 g/mol. Its IUPAC name is N-(2,7-dioxooctan-4-yl)-2-formamidoheptanamide;N-methylhexan-2-amine.

Molecular Properties

Compound NameN-(2,7-dioxooctan-4-yl)-2-formamidoheptanamide;N-methylhexan-2-amine
PubChem CID170598036
Molecular FormulaC23H45N3O4
Molecular Weight427.63 g/mol
Exact Mass427.34
IUPAC NameN-(2,7-dioxooctan-4-yl)-2-formamidoheptanamide;N-methylhexan-2-amine
SMILESCCCCC(C)NC.CCCCCC(NC=O)C(=O)NC(CCC(C)=O)CC(C)=O
InChIInChI=1S/C16H28N2O4.C7H17N/c1-4-5-6-7-15(17-11-19)16(22)18-14(10-13(3)21)9-8-12(2)20;1-4-5-6-7(2)8-3/h11,14-15H,4-10H2,1-3H3,(H,17,19)(H,18,22);7-8H,4-6H2,1-3H3
InChIKeyIXSMAPZSOSHVJL-UHFFFAOYSA-N
XLogP3.30
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.63
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(2-formamido-5-oxohexanoyl)amino]-7-oxooctyl]-2-(methylamino)-5-oxohexanamide;5-(methylamino)hexan-2-one
CID 170597961
2,6-bis(methylamino)-N-[6-(methylamino)-1-[[6-(methylamino)-1-oxo-1-(2-oxooctan-4-ylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]hexanamide
CID 170598016
N-[1-[[1-(2,7-dioxooctan-4-ylamino)-1,5-dioxohexan-2-yl]amino]-1,5-dioxohexan-2-yl]-2-methyl-5-oxohexanamide
CID 170391427
N-(2,6-dioxoheptan-3-yl)-4-[[2-(methylamino)-5-oxohexanoyl]amino]-6-oxoheptanamide
CID 170415474
N-[1-(2,7-dioxooctan-4-ylamino)-7-(methylamino)-1-oxoheptan-3-yl]-3-methylheptanamide
CID 170598047
N-[1-(2,7-dioxooctan-4-ylamino)-1,6-dioxoheptan-3-yl]-3-(methylamino)-6-oxoheptanamide
CID 170415407
N-(2,6-dioxoheptan-3-yl)-4-[[2-[[2-(methylamino)-5-oxohexanoyl]amino]-5-oxohexanoyl]amino]-6-oxoheptanamide
CID 170415565
2-formamidopentanedioic acid;2-(methylamino)hexanoic acid
CID 142524099
4-[[2-[2,6-bis(methylamino)hexanoylamino]-6-(methylamino)hexanoyl]amino]-N-[7-(methylamino)-2-oxoheptan-3-yl]-6-oxoheptanamide
CID 170415561
3-methyl-N-[1-oxo-1-[[1-oxo-1-[[1-oxo-1-(2-oxononan-4-ylamino)octan-3-yl]amino]octan-3-yl]amino]octan-3-yl]octanamide
CID 170391705
ethane;2-formamidopentanedioic acid;2-(methylamino)hexanoic acid
CID 142524077
N-[(2R)-octan-2-yl]formamide
CID 5478865

Frequently Asked Questions

What is the IUPAC name of N-(2,7-dioxooctan-4-yl)-2-formamidoheptanamide;N-methylhexan-2-amine?
The IUPAC name of N-(2,7-dioxooctan-4-yl)-2-formamidoheptanamide;N-methylhexan-2-amine (CID 170598036) is N-(2,7-dioxooctan-4-yl)-2-formamidoheptanamide;N-methylhexan-2-amine.
What is the SMILES notation for N-(2,7-dioxooctan-4-yl)-2-formamidoheptanamide;N-methylhexan-2-amine?
The canonical SMILES for N-(2,7-dioxooctan-4-yl)-2-formamidoheptanamide;N-methylhexan-2-amine is CCCCC(C)NC.CCCCCC(NC=O)C(=O)NC(CCC(C)=O)CC(C)=O.
What is the InChIKey of N-(2,7-dioxooctan-4-yl)-2-formamidoheptanamide;N-methylhexan-2-amine?
The InChIKey is IXSMAPZSOSHVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O4.C7H17N/c1-4-5-6-7-15(17-11-19)16(22)18-14(10-13(3)21)9-8-12(2)20;1-4-5-6-7(2)8-3/h11,14-15H,4-10H2,1-3H3,(H,17,19)(H,18,22);7-8H,4-6H2,1-3H3.
What are the key properties of N-(2,7-dioxooctan-4-yl)-2-formamidoheptanamide;N-methylhexan-2-amine?
N-(2,7-dioxooctan-4-yl)-2-formamidoheptanamide;N-methylhexan-2-amine has a molecular weight of 427.63 g/mol, XLogP of 3.30, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,7-dioxooctan-4-yl)-2-formamidoheptanamide;N-methylhexan-2-amine is sourced from PubChem (CID 170598036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).