6-methyl-N-[5-(6-methylheptanoylamino)-12-(6-methylheptylamino)-8-(2-methylpropanoyl)-6-oxododecyl]heptanamide

C40H77N3O4 — CID 161155649

IUPAC6-methyl-N-[5-(6-methylheptanoylamino)-12-(6-methylheptylamino)-8-(2-methylpropanoyl)-6-oxododecyl]heptanamide
SMILESCC(C)CCCCCNCCCCC(CC(=O)C(CCCCNC(=O)CCCCC(C)C)NC(=O)CCCCC(C)C)C(=O)C(C)C
InChIInChI=1S/C40H77N3O4/c1-31(2)20-10-9-17-27-41-28-18-15-23-35(40(47)34(7)8)30-37(44)36(43-39(46)26-14-12-22-33(5)6)24-16-19-29-42-38(45)25-13-11-21-32(3)4/h31-36,41H,9-30H2,1-8H3,(H,42,45)(H,43,46)
InChIKeyZIPOIYDJKNNXML-UHFFFAOYSA-N
MW664.07 g/mol
LogP8.97
Rot. Bonds32

About 6-methyl-N-[5-(6-methylheptanoylamino)-12-(6-methylheptylamino)-8-(2-methylpropanoyl)-6-oxododecyl]heptanamide

6-methyl-N-[5-(6-methylheptanoylamino)-12-(6-methylheptylamino)-8-(2-methylpropanoyl)-6-oxododecyl]heptanamide (PubChem CID 161155649) has the molecular formula C40H77N3O4 and a molecular weight of 664.07 g/mol. Its IUPAC name is 6-methyl-N-[5-(6-methylheptanoylamino)-12-(6-methylheptylamino)-8-(2-methylpropanoyl)-6-oxododecyl]heptanamide.

Molecular Properties

Compound Name6-methyl-N-[5-(6-methylheptanoylamino)-12-(6-methylheptylamino)-8-(2-methylpropanoyl)-6-oxododecyl]heptanamide
PubChem CID161155649
Molecular FormulaC40H77N3O4
Molecular Weight664.07 g/mol
Exact Mass663.59
IUPAC Name6-methyl-N-[5-(6-methylheptanoylamino)-12-(6-methylheptylamino)-8-(2-methylpropanoyl)-6-oxododecyl]heptanamide
SMILESCC(C)CCCCCNCCCCC(CC(=O)C(CCCCNC(=O)CCCCC(C)C)NC(=O)CCCCC(C)C)C(=O)C(C)C
InChIInChI=1S/C40H77N3O4/c1-31(2)20-10-9-17-27-41-28-18-15-23-35(40(47)34(7)8)30-37(44)36(43-39(46)26-14-12-22-33(5)6)24-16-19-29-42-38(45)25-13-11-21-32(3)4/h31-36,41H,9-30H2,1-8H3,(H,42,45)(H,43,46)
InChIKeyZIPOIYDJKNNXML-UHFFFAOYSA-N
XLogP8.97
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.07
LogP ≤ 58.97
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-[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
6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[12-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutylamino]-8-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-5-(2-methylpropanoyl)-7-oxododecyl]hexanamide
CID 162128046
2-methyl-4,7-bis(propan-2-ylamino)heptan-3-one;9-(6-methylheptanoylamino)-4-oxo-N-propan-2-yl-5-(propan-2-ylamino)-2-[4-(propan-2-ylamino)butyl]nonanamide;6-methyl-N-[7-methyl-6-oxo-5-(propan-2-ylamino)octyl]heptanamide
CID 164958886
N-butyl-7-methyloctanamide
CID 154028337
2,6-bis(hexanoylamino)-N-[7-(hexylamino)-2-oxoheptan-3-yl]hexanamide
CID 118183467
N-hexyl-6-methylheptanamide
CID 141197249
(2S)-5-[[(2S)-6-(ethylamino)-1-(5-methylhexylamino)-1-oxohexan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 175614156
N-methyl-N'-[(5S)-5-[[6-(methylamino)-6-oxohexanoyl]amino]-6-oxo-6-[[6-oxo-6-(propan-2-ylamino)hexyl]amino]hexyl]hexanediamide
CID 118013521
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(7S)-2-methyl-7,11-bis(methylamino)-4-[4-(methylamino)butyl]undecane-3,6-dione
CID 163648641
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
4-methyl-N-(6-methylheptyl)pentanamide
CID 129055781

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[5-(6-methylheptanoylamino)-12-(6-methylheptylamino)-8-(2-methylpropanoyl)-6-oxododecyl]heptanamide?
The IUPAC name of 6-methyl-N-[5-(6-methylheptanoylamino)-12-(6-methylheptylamino)-8-(2-methylpropanoyl)-6-oxododecyl]heptanamide (CID 161155649) is 6-methyl-N-[5-(6-methylheptanoylamino)-12-(6-methylheptylamino)-8-(2-methylpropanoyl)-6-oxododecyl]heptanamide.
What is the SMILES notation for 6-methyl-N-[5-(6-methylheptanoylamino)-12-(6-methylheptylamino)-8-(2-methylpropanoyl)-6-oxododecyl]heptanamide?
The canonical SMILES for 6-methyl-N-[5-(6-methylheptanoylamino)-12-(6-methylheptylamino)-8-(2-methylpropanoyl)-6-oxododecyl]heptanamide is CC(C)CCCCCNCCCCC(CC(=O)C(CCCCNC(=O)CCCCC(C)C)NC(=O)CCCCC(C)C)C(=O)C(C)C.
What is the InChIKey of 6-methyl-N-[5-(6-methylheptanoylamino)-12-(6-methylheptylamino)-8-(2-methylpropanoyl)-6-oxododecyl]heptanamide?
The InChIKey is ZIPOIYDJKNNXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H77N3O4/c1-31(2)20-10-9-17-27-41-28-18-15-23-35(40(47)34(7)8)30-37(44)36(43-39(46)26-14-12-22-33(5)6)24-16-19-29-42-38(45)25-13-11-21-32(3)4/h31-36,41H,9-30H2,1-8H3,(H,42,45)(H,43,46).
What are the key properties of 6-methyl-N-[5-(6-methylheptanoylamino)-12-(6-methylheptylamino)-8-(2-methylpropanoyl)-6-oxododecyl]heptanamide?
6-methyl-N-[5-(6-methylheptanoylamino)-12-(6-methylheptylamino)-8-(2-methylpropanoyl)-6-oxododecyl]heptanamide has a molecular weight of 664.07 g/mol, XLogP of 8.97, 32 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[5-(6-methylheptanoylamino)-12-(6-methylheptylamino)-8-(2-methylpropanoyl)-6-oxododecyl]heptanamide is sourced from PubChem (CID 161155649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).