N-[1-(2,7-dioxooctan-4-ylamino)-7-(methylamino)-1-oxoheptan-3-yl]-3-methylheptanamide

C24H45N3O4 — CID 170598047

IUPACN-[1-(2,7-dioxooctan-4-ylamino)-7-(methylamino)-1-oxoheptan-3-yl]-3-methylheptanamide
SMILESCCCCC(C)CC(=O)NC(CCCCNC)CC(=O)NC(CCC(C)=O)CC(C)=O
InChIInChI=1S/C24H45N3O4/c1-6-7-10-18(2)15-23(30)26-21(11-8-9-14-25-5)17-24(31)27-22(16-20(4)29)13-12-19(3)28/h18,21-22,25H,6-17H2,1-5H3,(H,26,30)(H,27,31)
InChIKeyPXRPNAOJYQSICM-UHFFFAOYSA-N
MW439.64 g/mol
LogP3.30
Rot. Bonds19

About N-[1-(2,7-dioxooctan-4-ylamino)-7-(methylamino)-1-oxoheptan-3-yl]-3-methylheptanamide

N-[1-(2,7-dioxooctan-4-ylamino)-7-(methylamino)-1-oxoheptan-3-yl]-3-methylheptanamide (PubChem CID 170598047) has the molecular formula C24H45N3O4 and a molecular weight of 439.64 g/mol. Its IUPAC name is N-[1-(2,7-dioxooctan-4-ylamino)-7-(methylamino)-1-oxoheptan-3-yl]-3-methylheptanamide.

Molecular Properties

Compound NameN-[1-(2,7-dioxooctan-4-ylamino)-7-(methylamino)-1-oxoheptan-3-yl]-3-methylheptanamide
PubChem CID170598047
Molecular FormulaC24H45N3O4
Molecular Weight439.64 g/mol
Exact Mass439.34
IUPAC NameN-[1-(2,7-dioxooctan-4-ylamino)-7-(methylamino)-1-oxoheptan-3-yl]-3-methylheptanamide
SMILESCCCCC(C)CC(=O)NC(CCCCNC)CC(=O)NC(CCC(C)=O)CC(C)=O
InChIInChI=1S/C24H45N3O4/c1-6-7-10-18(2)15-23(30)26-21(11-8-9-14-25-5)17-24(31)27-22(16-20(4)29)13-12-19(3)28/h18,21-22,25H,6-17H2,1-5H3,(H,26,30)(H,27,31)
InChIKeyPXRPNAOJYQSICM-UHFFFAOYSA-N
XLogP3.30
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.64
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[[1-[[1-(2,7-dioxooctan-4-ylamino)-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]-3-methyl-6-(methylamino)hexanamide
CID 170597975
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
N-[6-(2,7-dioxotridecan-4-ylamino)-4-[[3-methyl-6-(methylamino)hexanoyl]amino]-6-oxohexyl]-3-methylheptanamide;manganese
CID 170598024
3-[3,7-bis(methylamino)heptanoylamino]-N-[5-[[3-[3,7-bis(methylamino)heptanoylamino]-7-(methylamino)heptanoyl]amino]-7-oxooctyl]octanamide
CID 170598122
N-[1-[[1-(2,6-dioxoheptan-4-ylamino)-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]-3,6-bis(methylamino)hexanamide
CID 170415525
3-methyl-N-[1-[[8-[3-(methylamino)pentanoylamino]-2-oxooctan-4-yl]amino]-1,5-dioxohexan-3-yl]-5-oxohexanamide
CID 170598084
N-[1-(2,7-dioxooctan-4-ylamino)-1,6-dioxoheptan-3-yl]-3-(methylamino)-6-oxoheptanamide
CID 170415407
(3R)-N-[(2R)-1-hydroxyhexan-2-yl]-3-methyltetradecanamide
CID 88590856
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-[4-[3,6-bis[3,6-bis(methylamino)hexanoylamino]hexanoylamino]-6-oxoheptyl]-3,6-bis(methylamino)hexanamide
CID 170415685
(5R)-N,5-dimethylnonan-1-amine
CID 130290865
4-[[2-[2,6-bis(methylamino)hexanoylamino]-6-(methylamino)hexanoyl]amino]-N-[7-(methylamino)-2-oxoheptan-3-yl]-6-oxoheptanamide
CID 170415561

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,7-dioxooctan-4-ylamino)-7-(methylamino)-1-oxoheptan-3-yl]-3-methylheptanamide?
The IUPAC name of N-[1-(2,7-dioxooctan-4-ylamino)-7-(methylamino)-1-oxoheptan-3-yl]-3-methylheptanamide (CID 170598047) is N-[1-(2,7-dioxooctan-4-ylamino)-7-(methylamino)-1-oxoheptan-3-yl]-3-methylheptanamide.
What is the SMILES notation for N-[1-(2,7-dioxooctan-4-ylamino)-7-(methylamino)-1-oxoheptan-3-yl]-3-methylheptanamide?
The canonical SMILES for N-[1-(2,7-dioxooctan-4-ylamino)-7-(methylamino)-1-oxoheptan-3-yl]-3-methylheptanamide is CCCCC(C)CC(=O)NC(CCCCNC)CC(=O)NC(CCC(C)=O)CC(C)=O.
What is the InChIKey of N-[1-(2,7-dioxooctan-4-ylamino)-7-(methylamino)-1-oxoheptan-3-yl]-3-methylheptanamide?
The InChIKey is PXRPNAOJYQSICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45N3O4/c1-6-7-10-18(2)15-23(30)26-21(11-8-9-14-25-5)17-24(31)27-22(16-20(4)29)13-12-19(3)28/h18,21-22,25H,6-17H2,1-5H3,(H,26,30)(H,27,31).
What are the key properties of N-[1-(2,7-dioxooctan-4-ylamino)-7-(methylamino)-1-oxoheptan-3-yl]-3-methylheptanamide?
N-[1-(2,7-dioxooctan-4-ylamino)-7-(methylamino)-1-oxoheptan-3-yl]-3-methylheptanamide has a molecular weight of 439.64 g/mol, XLogP of 3.30, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,7-dioxooctan-4-ylamino)-7-(methylamino)-1-oxoheptan-3-yl]-3-methylheptanamide is sourced from PubChem (CID 170598047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).