(E)-2-[2-[3-[[(E)-3-carboxyhenicos-5-enoyl]amino]anilino]-2-oxoethyl]icos-4-enoic acid

C50H84N2O6 — CID 58186601

IUPAC(E)-2-[2-[3-[[(E)-3-carboxyhenicos-5-enoyl]amino]anilino]-2-oxoethyl]icos-4-enoic acid
SMILESCCCCCCCCCCCCCCC/C=C/CC(CC(=O)Nc1cccc(NC(=O)CC(C/C=C/CCCCCCCCCCCCCCC)C(=O)O)c1)C(=O)O
InChIInChI=1S/C50H84N2O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-43(49(55)56)40-47(53)51-45-38-35-39-46(42-45)52-48(54)41-44(50(57)58)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-35,38-39,42-44H,3-30,36-37,40-41H2,1-2H3,(H,51,53)(H,52,54)(H,55,56)(H,57,58)/b33-31+,34-32+
InChIKeyBTQGBFZYLVNHEQ-FMWAKIAMSA-N
MW809.23 g/mol
LogP14.60
Rot. Bonds40

About (E)-2-[2-[3-[[(E)-3-carboxyhenicos-5-enoyl]amino]anilino]-2-oxoethyl]icos-4-enoic acid

(E)-2-[2-[3-[[(E)-3-carboxyhenicos-5-enoyl]amino]anilino]-2-oxoethyl]icos-4-enoic acid (PubChem CID 58186601) has the molecular formula C50H84N2O6 and a molecular weight of 809.23 g/mol. Its IUPAC name is (E)-2-[2-[3-[[(E)-3-carboxyhenicos-5-enoyl]amino]anilino]-2-oxoethyl]icos-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[2-[3-[[(E)-3-carboxyhenicos-5-enoyl]amino]anilino]-2-oxoethyl]icos-4-enoic acid
PubChem CID58186601
Molecular FormulaC50H84N2O6
Molecular Weight809.23 g/mol
Exact Mass808.63
IUPAC Name(E)-2-[2-[3-[[(E)-3-carboxyhenicos-5-enoyl]amino]anilino]-2-oxoethyl]icos-4-enoic acid
SMILESCCCCCCCCCCCCCCC/C=C/CC(CC(=O)Nc1cccc(NC(=O)CC(C/C=C/CCCCCCCCCCCCCCC)C(=O)O)c1)C(=O)O
InChIInChI=1S/C50H84N2O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-43(49(55)56)40-47(53)51-45-38-35-39-46(42-45)52-48(54)41-44(50(57)58)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-35,38-39,42-44H,3-30,36-37,40-41H2,1-2H3,(H,51,53)(H,52,54)(H,55,56)(H,57,58)/b33-31+,34-32+
InChIKeyBTQGBFZYLVNHEQ-FMWAKIAMSA-N
XLogP14.60
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.23
LogP ≤ 514.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-2-[2-[3-[[(E)-3-carboxyhenicos-5-enoyl]amino]anilino]-2-oxoethyl]icos-4-enoic acid with MolForge

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Related Compounds

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CID 98067241
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CID 101278130
2-pentacos-2-enylbutanedioic acid
CID 139984745
2-pentadec-2-enylbutanedioic acid
CID 54072439
(Z)-N-phenyloctadec-9-enamide
CID 5354590
N-phenyldocos-13-enamide
CID 54224492
CID 170844575
CID 170844575
2-[2-(3-chloroanilino)-2-oxoethyl]pentanoic acid
CID 112517515
(Z)-N-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl]octadec-9-enamide
CID 67795725
N-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl]octadec-9-enamide
CID 54370110
2-[(2E,12E)-hexadeca-2,12-dienyl]butanedioic acid
CID 101278133
4-(3-acetylanilino)-2-ethyl-4-oxobutanoic acid
CID 112517077

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-[3-[[(E)-3-carboxyhenicos-5-enoyl]amino]anilino]-2-oxoethyl]icos-4-enoic acid?
The IUPAC name of (E)-2-[2-[3-[[(E)-3-carboxyhenicos-5-enoyl]amino]anilino]-2-oxoethyl]icos-4-enoic acid (CID 58186601) is (E)-2-[2-[3-[[(E)-3-carboxyhenicos-5-enoyl]amino]anilino]-2-oxoethyl]icos-4-enoic acid.
What is the SMILES notation for (E)-2-[2-[3-[[(E)-3-carboxyhenicos-5-enoyl]amino]anilino]-2-oxoethyl]icos-4-enoic acid?
The canonical SMILES for (E)-2-[2-[3-[[(E)-3-carboxyhenicos-5-enoyl]amino]anilino]-2-oxoethyl]icos-4-enoic acid is CCCCCCCCCCCCCCC/C=C/CC(CC(=O)Nc1cccc(NC(=O)CC(C/C=C/CCCCCCCCCCCCCCC)C(=O)O)c1)C(=O)O.
What is the InChIKey of (E)-2-[2-[3-[[(E)-3-carboxyhenicos-5-enoyl]amino]anilino]-2-oxoethyl]icos-4-enoic acid?
The InChIKey is BTQGBFZYLVNHEQ-FMWAKIAMSA-N. The full InChI is InChI=1S/C50H84N2O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-43(49(55)56)40-47(53)51-45-38-35-39-46(42-45)52-48(54)41-44(50(57)58)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-35,38-39,42-44H,3-30,36-37,40-41H2,1-2H3,(H,51,53)(H,52,54)(H,55,56)(H,57,58)/b33-31+,34-32+.
What are the key properties of (E)-2-[2-[3-[[(E)-3-carboxyhenicos-5-enoyl]amino]anilino]-2-oxoethyl]icos-4-enoic acid?
(E)-2-[2-[3-[[(E)-3-carboxyhenicos-5-enoyl]amino]anilino]-2-oxoethyl]icos-4-enoic acid has a molecular weight of 809.23 g/mol, XLogP of 14.60, 40 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-[3-[[(E)-3-carboxyhenicos-5-enoyl]amino]anilino]-2-oxoethyl]icos-4-enoic acid is sourced from PubChem (CID 58186601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).