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

C42H80N4O5 — CID 170391705

IUPAC3-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
SMILESCCCCCC(C)CC(=O)NC(CCCCC)CC(=O)NC(CCCCC)CC(=O)NC(CCCCC)CC(=O)NC(CCCCC)CC(C)=O
InChIInChI=1S/C42H80N4O5/c1-8-13-18-23-33(6)28-39(48)44-36(25-20-15-10-3)30-41(50)46-38(27-22-17-12-5)32-42(51)45-37(26-21-16-11-4)31-40(49)43-35(29-34(7)47)24-19-14-9-2/h33,35-38H,8-32H2,1-7H3,(H,43,49)(H,44,48)(H,45,51)(H,46,50)
InChIKeySLJVXJXLIDKZCX-UHFFFAOYSA-N
MW721.12 g/mol
LogP9.00
Rot. Bonds34

About 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

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 (PubChem CID 170391705) has the molecular formula C42H80N4O5 and a molecular weight of 721.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID170391705
Molecular FormulaC42H80N4O5
Molecular Weight721.12 g/mol
Exact Mass720.61
IUPAC Name3-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
SMILESCCCCCC(C)CC(=O)NC(CCCCC)CC(=O)NC(CCCCC)CC(=O)NC(CCCCC)CC(=O)NC(CCCCC)CC(C)=O
InChIInChI=1S/C42H80N4O5/c1-8-13-18-23-33(6)28-39(48)44-36(25-20-15-10-3)30-41(50)46-38(27-22-17-12-5)32-42(51)45-37(26-21-16-11-4)31-40(49)43-35(29-34(7)47)24-19-14-9-2/h33,35-38H,8-32H2,1-7H3,(H,43,49)(H,44,48)(H,45,51)(H,46,50)
InChIKeySLJVXJXLIDKZCX-UHFFFAOYSA-N
XLogP9.00
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.12
LogP ≤ 59.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

N-[1-(2,7-dioxooctan-4-ylamino)-7-(methylamino)-1-oxoheptan-3-yl]-3-methylheptanamide
CID 170598047
(3R)-N-[(2R)-1-hydroxyhexan-2-yl]-3-methyltetradecanamide
CID 88590856
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-[3,7-bis(methylamino)heptanoylamino]-N-[5-[[3-[3,7-bis(methylamino)heptanoylamino]-7-(methylamino)heptanoyl]amino]-7-oxooctyl]octanamide
CID 170598122
3-methyl-N-(1-oxohexan-3-yl)octanamide
CID 170597956
3-methyl-N-[1-[[8-[3-(methylamino)pentanoylamino]-2-oxooctan-4-yl]amino]-1,5-dioxohexan-3-yl]-5-oxohexanamide
CID 170598084
N-[6-(2,7-dioxotridecan-4-ylamino)-4-[[3-methyl-6-(methylamino)hexanoyl]amino]-6-oxohexyl]-3-methylheptanamide;manganese
CID 170598024
3-methyloctanoic acid
CID 5312327
3-methylnonadecanoic acid
CID 13392624
(3S)-3-methylhexadecanoic acid
CID 54227409
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
N-(1-aminohexan-2-yl)-3-methylpentanamide
CID 114875681

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCC(C)CC(=O)NC(CCCCC)CC(=O)NC(CCCCC)CC(=O)NC(CCCCC)CC(=O)NC(CCCCC)CC(C)=O.
What is the InChIKey of 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?
The InChIKey is SLJVXJXLIDKZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H80N4O5/c1-8-13-18-23-33(6)28-39(48)44-36(25-20-15-10-3)30-41(50)46-38(27-22-17-12-5)32-42(51)45-37(26-21-16-11-4)31-40(49)43-35(29-34(7)47)24-19-14-9-2/h33,35-38H,8-32H2,1-7H3,(H,43,49)(H,44,48)(H,45,51)(H,46,50).
What are the key properties of 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?
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 has a molecular weight of 721.12 g/mol, XLogP of 9.00, 34 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170391705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).