N-[5-(methylamino)-6-[[2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-6-oxohexyl]heptanamide

C24H48N4O3 — CID 166897489

IUPACN-[5-(methylamino)-6-[[2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-6-oxohexyl]heptanamide
SMILESCCCCCCC(=O)NCCCCC(NC)C(=O)NC(CCCCNC)C(=O)C(C)C
InChIInChI=1S/C24H48N4O3/c1-6-7-8-9-16-22(29)27-18-13-11-15-21(26-5)24(31)28-20(23(30)19(2)3)14-10-12-17-25-4/h19-21,25-26H,6-18H2,1-5H3,(H,27,29)(H,28,31)
InChIKeyKBBQJDANMYUTLM-UHFFFAOYSA-N
MW440.67 g/mol
LogP2.93
Rot. Bonds20

About N-[5-(methylamino)-6-[[2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-6-oxohexyl]heptanamide

N-[5-(methylamino)-6-[[2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-6-oxohexyl]heptanamide (PubChem CID 166897489) has the molecular formula C24H48N4O3 and a molecular weight of 440.67 g/mol. Its IUPAC name is N-[5-(methylamino)-6-[[2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-6-oxohexyl]heptanamide.

Molecular Properties

Compound NameN-[5-(methylamino)-6-[[2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-6-oxohexyl]heptanamide
PubChem CID166897489
Molecular FormulaC24H48N4O3
Molecular Weight440.67 g/mol
Exact Mass440.37
IUPAC NameN-[5-(methylamino)-6-[[2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-6-oxohexyl]heptanamide
SMILESCCCCCCC(=O)NCCCCC(NC)C(=O)NC(CCCCNC)C(=O)C(C)C
InChIInChI=1S/C24H48N4O3/c1-6-7-8-9-16-22(29)27-18-13-11-15-21(26-5)24(31)28-20(23(30)19(2)3)14-10-12-17-25-4/h19-21,25-26H,6-18H2,1-5H3,(H,27,29)(H,28,31)
InChIKeyKBBQJDANMYUTLM-UHFFFAOYSA-N
XLogP2.93
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.67
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(heptylamino)-5-(methylamino)-6-oxohexyl]hexadecanamide
CID 162524665
N-[6-[[6-amino-2-[[6-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexyl]dodecanamide
CID 174243658
6-[6-(hexadecanoylamino)hexanoylamino]-2-(methylamino)hexanoic acid
CID 174209801
N-[5-(methylamino)-6-oxooctyl]hexadecanamide
CID 164856658
4-[[6-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]hexanoyl]amino]-5-[6-(dodecanoylamino)hexylamino]-5-oxopentanoic acid;ethane
CID 166081986
N-[5-[2,6-bis(6-methylheptanoylamino)hexanoylamino]-7-methyl-6-oxooctyl]-6-methylheptanamide;6-methyl-N-[5-(6-methylheptanoylamino)-6-[[2-methyl-3-oxo-8-(propan-2-ylamino)octan-4-yl]amino]-6-oxohexyl]heptanamide
CID 165066016
(2S)-N-[(5S)-5-[[(2S)-2,6-bis(methylamino)hexanoyl]amino]-6-[[3-(ethylamino)-3-oxopropyl]amino]-6-oxohexyl]-2,6-bis(methylamino)hexanamide
CID 89221767
N-hexyl-6-methylheptanamide
CID 141197249
2-methyl-N-(2-methyl-3-oxodecan-4-yl)propanamide
CID 90165359
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
2,6-bis(hexanoylamino)-N-[7-(hexylamino)-2-oxoheptan-3-yl]hexanamide
CID 118183467

Frequently Asked Questions

What is the IUPAC name of N-[5-(methylamino)-6-[[2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-6-oxohexyl]heptanamide?
The IUPAC name of N-[5-(methylamino)-6-[[2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-6-oxohexyl]heptanamide (CID 166897489) is N-[5-(methylamino)-6-[[2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-6-oxohexyl]heptanamide.
What is the SMILES notation for N-[5-(methylamino)-6-[[2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-6-oxohexyl]heptanamide?
The canonical SMILES for N-[5-(methylamino)-6-[[2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-6-oxohexyl]heptanamide is CCCCCCC(=O)NCCCCC(NC)C(=O)NC(CCCCNC)C(=O)C(C)C.
What is the InChIKey of N-[5-(methylamino)-6-[[2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-6-oxohexyl]heptanamide?
The InChIKey is KBBQJDANMYUTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48N4O3/c1-6-7-8-9-16-22(29)27-18-13-11-15-21(26-5)24(31)28-20(23(30)19(2)3)14-10-12-17-25-4/h19-21,25-26H,6-18H2,1-5H3,(H,27,29)(H,28,31).
What are the key properties of N-[5-(methylamino)-6-[[2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-6-oxohexyl]heptanamide?
N-[5-(methylamino)-6-[[2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-6-oxohexyl]heptanamide has a molecular weight of 440.67 g/mol, XLogP of 2.93, 20 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(methylamino)-6-[[2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-6-oxohexyl]heptanamide is sourced from PubChem (CID 166897489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).