[(5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-5,7-dien-2-yl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate

C24H40N2O3 — CID 58942704

IUPAC[(5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-5,7-dien-2-yl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate
SMILESCC1=C(/C=C/C(C)=C/CCC(C)OC(=O)[C@H](C)NC(=O)[C@H](C)N)C(C)(C)CCC1
InChIInChI=1S/C24H40N2O3/c1-16(13-14-21-17(2)11-9-15-24(21,6)7)10-8-12-18(3)29-23(28)20(5)26-22(27)19(4)25/h10,13-14,18-20H,8-9,11-12,15,25H2,1-7H3,(H,26,27)/b14-13+,16-10+/t18?,19-,20-/m0/s1
InChIKeyWSSQUKMXPJHKGL-BEFXBPEGSA-N
MW404.60 g/mol
LogP4.58
Rot. Bonds9

About [(5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-5,7-dien-2-yl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate

[(5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-5,7-dien-2-yl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate (PubChem CID 58942704) has the molecular formula C24H40N2O3 and a molecular weight of 404.60 g/mol. Its IUPAC name is [(5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-5,7-dien-2-yl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate.

Molecular Properties

Compound Name[(5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-5,7-dien-2-yl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate
PubChem CID58942704
Molecular FormulaC24H40N2O3
Molecular Weight404.60 g/mol
Exact Mass404.30
IUPAC Name[(5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-5,7-dien-2-yl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate
SMILESCC1=C(/C=C/C(C)=C/CCC(C)OC(=O)[C@H](C)NC(=O)[C@H](C)N)C(C)(C)CCC1
InChIInChI=1S/C24H40N2O3/c1-16(13-14-21-17(2)11-9-15-24(21,6)7)10-8-12-18(3)29-23(28)20(5)26-22(27)19(4)25/h10,13-14,18-20H,8-9,11-12,15,25H2,1-7H3,(H,26,27)/b14-13+,16-10+/t18?,19-,20-/m0/s1
InChIKeyWSSQUKMXPJHKGL-BEFXBPEGSA-N
XLogP4.58
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-5,7-dien-2-yl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate?
The IUPAC name of [(5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-5,7-dien-2-yl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate (CID 58942704) is [(5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-5,7-dien-2-yl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate.
What is the SMILES notation for [(5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-5,7-dien-2-yl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate?
The canonical SMILES for [(5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-5,7-dien-2-yl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate is CC1=C(/C=C/C(C)=C/CCC(C)OC(=O)[C@H](C)NC(=O)[C@H](C)N)C(C)(C)CCC1.
What is the InChIKey of [(5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-5,7-dien-2-yl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate?
The InChIKey is WSSQUKMXPJHKGL-BEFXBPEGSA-N. The full InChI is InChI=1S/C24H40N2O3/c1-16(13-14-21-17(2)11-9-15-24(21,6)7)10-8-12-18(3)29-23(28)20(5)26-22(27)19(4)25/h10,13-14,18-20H,8-9,11-12,15,25H2,1-7H3,(H,26,27)/b14-13+,16-10+/t18?,19-,20-/m0/s1.
What are the key properties of [(5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-5,7-dien-2-yl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate?
[(5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-5,7-dien-2-yl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate has a molecular weight of 404.60 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-5,7-dien-2-yl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate is sourced from PubChem (CID 58942704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).