3-methyl-N-[1-[[8-[3-(methylamino)pentanoylamino]-2-oxooctan-4-yl]amino]-1,5-dioxohexan-3-yl]-5-oxohexanamide

C27H48N4O6 — CID 170598084

IUPAC3-methyl-N-[1-[[8-[3-(methylamino)pentanoylamino]-2-oxooctan-4-yl]amino]-1,5-dioxohexan-3-yl]-5-oxohexanamide
SMILESCCC(CC(=O)NCCCCC(CC(C)=O)NC(=O)CC(CC(C)=O)NC(=O)CC(C)CC(C)=O)NC
InChIInChI=1S/C27H48N4O6/c1-7-22(28-6)16-25(35)29-11-9-8-10-23(14-20(4)33)30-27(37)17-24(15-21(5)34)31-26(36)13-18(2)12-19(3)32/h18,22-24,28H,7-17H2,1-6H3,(H,29,35)(H,30,37)(H,31,36)
InChIKeyMOBRWDFWIBBOKF-UHFFFAOYSA-N
MW524.70 g/mol
LogP1.98
Rot. Bonds21

About 3-methyl-N-[1-[[8-[3-(methylamino)pentanoylamino]-2-oxooctan-4-yl]amino]-1,5-dioxohexan-3-yl]-5-oxohexanamide

3-methyl-N-[1-[[8-[3-(methylamino)pentanoylamino]-2-oxooctan-4-yl]amino]-1,5-dioxohexan-3-yl]-5-oxohexanamide (PubChem CID 170598084) has the molecular formula C27H48N4O6 and a molecular weight of 524.70 g/mol. Its IUPAC name is 3-methyl-N-[1-[[8-[3-(methylamino)pentanoylamino]-2-oxooctan-4-yl]amino]-1,5-dioxohexan-3-yl]-5-oxohexanamide.

Molecular Properties

Compound Name3-methyl-N-[1-[[8-[3-(methylamino)pentanoylamino]-2-oxooctan-4-yl]amino]-1,5-dioxohexan-3-yl]-5-oxohexanamide
PubChem CID170598084
Molecular FormulaC27H48N4O6
Molecular Weight524.70 g/mol
Exact Mass524.36
IUPAC Name3-methyl-N-[1-[[8-[3-(methylamino)pentanoylamino]-2-oxooctan-4-yl]amino]-1,5-dioxohexan-3-yl]-5-oxohexanamide
SMILESCCC(CC(=O)NCCCCC(CC(C)=O)NC(=O)CC(CC(C)=O)NC(=O)CC(C)CC(C)=O)NC
InChIInChI=1S/C27H48N4O6/c1-7-22(28-6)16-25(35)29-11-9-8-10-23(14-20(4)33)30-27(37)17-24(15-21(5)34)31-26(36)13-18(2)12-19(3)32/h18,22-24,28H,7-17H2,1-6H3,(H,29,35)(H,30,37)(H,31,36)
InChIKeyMOBRWDFWIBBOKF-UHFFFAOYSA-N
XLogP1.98
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.70
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3,7-bis(methylamino)heptanoylamino]-N-[5-[[3-[3,7-bis(methylamino)heptanoylamino]-7-(methylamino)heptanoyl]amino]-7-oxooctyl]octanamide
CID 170598122
N-[4-[3,6-bis[3,6-bis(methylamino)hexanoylamino]hexanoylamino]-6-oxoheptyl]-3,6-bis(methylamino)hexanamide
CID 170415685
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-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-[1-(2,7-dioxooctan-4-ylamino)-7-(methylamino)-1-oxoheptan-3-yl]-3-methylheptanamide
CID 170598047
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
N-[6-(2,7-dioxotridecan-4-ylamino)-4-[[3-methyl-6-(methylamino)hexanoyl]amino]-6-oxohexyl]-3-methylheptanamide;manganese
CID 170598024
3-methyl-N-(5-methylheptyl)pentanamide
CID 177365994
N-[1-(2,7-dioxooctan-4-ylamino)-1,6-dioxoheptan-3-yl]-3-(methylamino)-6-oxoheptanamide
CID 170415407
N-(1,5-dioxohexan-3-yl)-3-(methylamino)pentanamide
CID 59438924
3-methyl-5-(7-methyloctylamino)-5-oxopentanoic acid
CID 62964548
2-amino-N-[(6R)-6-[(2-aminoacetyl)amino]octyl]acetamide
CID 160835672

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[1-[[8-[3-(methylamino)pentanoylamino]-2-oxooctan-4-yl]amino]-1,5-dioxohexan-3-yl]-5-oxohexanamide?
The IUPAC name of 3-methyl-N-[1-[[8-[3-(methylamino)pentanoylamino]-2-oxooctan-4-yl]amino]-1,5-dioxohexan-3-yl]-5-oxohexanamide (CID 170598084) is 3-methyl-N-[1-[[8-[3-(methylamino)pentanoylamino]-2-oxooctan-4-yl]amino]-1,5-dioxohexan-3-yl]-5-oxohexanamide.
What is the SMILES notation for 3-methyl-N-[1-[[8-[3-(methylamino)pentanoylamino]-2-oxooctan-4-yl]amino]-1,5-dioxohexan-3-yl]-5-oxohexanamide?
The canonical SMILES for 3-methyl-N-[1-[[8-[3-(methylamino)pentanoylamino]-2-oxooctan-4-yl]amino]-1,5-dioxohexan-3-yl]-5-oxohexanamide is CCC(CC(=O)NCCCCC(CC(C)=O)NC(=O)CC(CC(C)=O)NC(=O)CC(C)CC(C)=O)NC.
What is the InChIKey of 3-methyl-N-[1-[[8-[3-(methylamino)pentanoylamino]-2-oxooctan-4-yl]amino]-1,5-dioxohexan-3-yl]-5-oxohexanamide?
The InChIKey is MOBRWDFWIBBOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N4O6/c1-7-22(28-6)16-25(35)29-11-9-8-10-23(14-20(4)33)30-27(37)17-24(15-21(5)34)31-26(36)13-18(2)12-19(3)32/h18,22-24,28H,7-17H2,1-6H3,(H,29,35)(H,30,37)(H,31,36).
What are the key properties of 3-methyl-N-[1-[[8-[3-(methylamino)pentanoylamino]-2-oxooctan-4-yl]amino]-1,5-dioxohexan-3-yl]-5-oxohexanamide?
3-methyl-N-[1-[[8-[3-(methylamino)pentanoylamino]-2-oxooctan-4-yl]amino]-1,5-dioxohexan-3-yl]-5-oxohexanamide has a molecular weight of 524.70 g/mol, XLogP of 1.98, 21 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[1-[[8-[3-(methylamino)pentanoylamino]-2-oxooctan-4-yl]amino]-1,5-dioxohexan-3-yl]-5-oxohexanamide is sourced from PubChem (CID 170598084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).