2-(1H-indol-3-ylmethyl)-4-(octadeca-9,12-dienoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]butanoic acid

C41H63N3O6 — CID 54369267

IUPAC2-(1H-indol-3-ylmethyl)-4-(octadeca-9,12-dienoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]butanoic acid
SMILESCCCCCC=CCC=CCCCCCCCC(=O)NCCC(CNC(=O)C1OC(C)(C)OCC1(C)C)(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C41H63N3O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-35(45)42-27-26-41(38(47)48,28-32-29-43-34-24-22-21-23-33(32)34)30-44-37(46)36-39(2,3)31-49-40(4,5)50-36/h10-11,13-14,21-24,29,36,43H,6-9,12,15-20,25-28,30-31H2,1-5H3,(H,42,45)(H,44,46)(H,47,48)
InChIKeyURZRCTCIBHJZAW-UHFFFAOYSA-N
MW693.97 g/mol
LogP8.40
Rot. Bonds23

About 2-(1H-indol-3-ylmethyl)-4-(octadeca-9,12-dienoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]butanoic acid

2-(1H-indol-3-ylmethyl)-4-(octadeca-9,12-dienoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]butanoic acid (PubChem CID 54369267) has the molecular formula C41H63N3O6 and a molecular weight of 693.97 g/mol. Its IUPAC name is 2-(1H-indol-3-ylmethyl)-4-(octadeca-9,12-dienoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-(1H-indol-3-ylmethyl)-4-(octadeca-9,12-dienoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]butanoic acid
PubChem CID54369267
Molecular FormulaC41H63N3O6
Molecular Weight693.97 g/mol
Exact Mass693.47
IUPAC Name2-(1H-indol-3-ylmethyl)-4-(octadeca-9,12-dienoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]butanoic acid
SMILESCCCCCC=CCC=CCCCCCCCC(=O)NCCC(CNC(=O)C1OC(C)(C)OCC1(C)C)(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C41H63N3O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-35(45)42-27-26-41(38(47)48,28-32-29-43-34-24-22-21-23-33(32)34)30-44-37(46)36-39(2,3)31-49-40(4,5)50-36/h10-11,13-14,21-24,29,36,43H,6-9,12,15-20,25-28,30-31H2,1-5H3,(H,42,45)(H,44,46)(H,47,48)
InChIKeyURZRCTCIBHJZAW-UHFFFAOYSA-N
XLogP8.40
TPSA129.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.97
LogP ≤ 58.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-ylmethyl)-4-(octadeca-9,12-dienoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]butanoic acid?
The IUPAC name of 2-(1H-indol-3-ylmethyl)-4-(octadeca-9,12-dienoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]butanoic acid (CID 54369267) is 2-(1H-indol-3-ylmethyl)-4-(octadeca-9,12-dienoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-(1H-indol-3-ylmethyl)-4-(octadeca-9,12-dienoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-(1H-indol-3-ylmethyl)-4-(octadeca-9,12-dienoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]butanoic acid is CCCCCC=CCC=CCCCCCCCC(=O)NCCC(CNC(=O)C1OC(C)(C)OCC1(C)C)(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-(1H-indol-3-ylmethyl)-4-(octadeca-9,12-dienoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]butanoic acid?
The InChIKey is URZRCTCIBHJZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H63N3O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-35(45)42-27-26-41(38(47)48,28-32-29-43-34-24-22-21-23-33(32)34)30-44-37(46)36-39(2,3)31-49-40(4,5)50-36/h10-11,13-14,21-24,29,36,43H,6-9,12,15-20,25-28,30-31H2,1-5H3,(H,42,45)(H,44,46)(H,47,48).
What are the key properties of 2-(1H-indol-3-ylmethyl)-4-(octadeca-9,12-dienoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]butanoic acid?
2-(1H-indol-3-ylmethyl)-4-(octadeca-9,12-dienoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]butanoic acid has a molecular weight of 693.97 g/mol, XLogP of 8.40, 23 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-ylmethyl)-4-(octadeca-9,12-dienoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]butanoic acid is sourced from PubChem (CID 54369267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).