[3-[(2-hydroxybenzoyl)amino]-4-methoxy-4-oxobutan-2-yl] 2-[(2-icosa-2,5,8,11,14,17-hexaenylsulfanylacetyl)amino]-3-methylbutanoate

C39H54N2O7S — CID 67092696

IUPAC[3-[(2-hydroxybenzoyl)amino]-4-methoxy-4-oxobutan-2-yl] 2-[(2-icosa-2,5,8,11,14,17-hexaenylsulfanylacetyl)amino]-3-methylbutanoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCSCC(=O)NC(C(=O)OC(C)C(NC(=O)c1ccccc1O)C(=O)OC)C(C)C
InChIInChI=1S/C39H54N2O7S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-28-49-29-34(43)40-35(30(2)3)39(46)48-31(4)36(38(45)47-5)41-37(44)32-26-23-24-27-33(32)42/h7-8,10-11,13-14,16-17,19-20,22-27,30-31,35-36,42H,6,9,12,15,18,21,28-29H2,1-5H3,(H,40,43)(H,41,44)
InChIKeyDBIUJHUPBYKLJF-UHFFFAOYSA-N
MW694.94 g/mol
LogP7.17
Rot. Bonds23

About [3-[(2-hydroxybenzoyl)amino]-4-methoxy-4-oxobutan-2-yl] 2-[(2-icosa-2,5,8,11,14,17-hexaenylsulfanylacetyl)amino]-3-methylbutanoate

[3-[(2-hydroxybenzoyl)amino]-4-methoxy-4-oxobutan-2-yl] 2-[(2-icosa-2,5,8,11,14,17-hexaenylsulfanylacetyl)amino]-3-methylbutanoate (PubChem CID 67092696) has the molecular formula C39H54N2O7S and a molecular weight of 694.94 g/mol. Its IUPAC name is [3-[(2-hydroxybenzoyl)amino]-4-methoxy-4-oxobutan-2-yl] 2-[(2-icosa-2,5,8,11,14,17-hexaenylsulfanylacetyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[3-[(2-hydroxybenzoyl)amino]-4-methoxy-4-oxobutan-2-yl] 2-[(2-icosa-2,5,8,11,14,17-hexaenylsulfanylacetyl)amino]-3-methylbutanoate
PubChem CID67092696
Molecular FormulaC39H54N2O7S
Molecular Weight694.94 g/mol
Exact Mass694.37
IUPAC Name[3-[(2-hydroxybenzoyl)amino]-4-methoxy-4-oxobutan-2-yl] 2-[(2-icosa-2,5,8,11,14,17-hexaenylsulfanylacetyl)amino]-3-methylbutanoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCSCC(=O)NC(C(=O)OC(C)C(NC(=O)c1ccccc1O)C(=O)OC)C(C)C
InChIInChI=1S/C39H54N2O7S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-28-49-29-34(43)40-35(30(2)3)39(46)48-31(4)36(38(45)47-5)41-37(44)32-26-23-24-27-33(32)42/h7-8,10-11,13-14,16-17,19-20,22-27,30-31,35-36,42H,6,9,12,15,18,21,28-29H2,1-5H3,(H,40,43)(H,41,44)
InChIKeyDBIUJHUPBYKLJF-UHFFFAOYSA-N
XLogP7.17
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.94
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-[(2-hydroxybenzoyl)amino]-4-methoxy-4-oxobutan-2-yl] 2-[(2-icosa-2,5,8,11,14,17-hexaenylsulfanylacetyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

methyl 2-[(2-hydroxybenzoyl)amino]-3-methylbutanoate
CID 43386280
methyl (2R)-2-[(2-ethylbenzoyl)amino]-3-methylbutanoate
CID 124596647
methyl (2S,3R)-3-[(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)propanoyl]oxy-2-(icosa-5,8,11,14,17-pentaenoylamino)butanoate
CID 123595482
2-hydroxy-N-[1-[[(4Z,7Z,10Z,13Z,16Z,19Z,22Z)-pentacosa-4,7,10,13,16,19,22-heptaenoyl]amino]propan-2-yl]benzamide
CID 118000546
methyl 2-[[2-(2-hydroxyphenyl)acetyl]amino]-3-methylbutanoate
CID 78993299
methyl 2-[(2-hydroxy-3-methoxybenzoyl)amino]-3-methylbutanoate
CID 43386285
1,3-dihydroxypropan-2-yl 6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[(2-hydroxybenzoyl)amino]hexanoate
CID 59409971
2-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 104569338
methyl 2-[(2-hydroxy-5-methylbenzoyl)amino]-3-methylbutanoate
CID 43386291
2-[2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]benzoic acid
CID 104601393
methyl (2S)-2-[(2-cyanobenzoyl)amino]-3-methylbutanoate
CID 134821296
3-[2-(icosa-5,8,11,14,17-pentaenoylamino)propanoyloxy]-2-(pyridine-3-carbonylamino)butanoic acid
CID 123806616

Frequently Asked Questions

What is the IUPAC name of [3-[(2-hydroxybenzoyl)amino]-4-methoxy-4-oxobutan-2-yl] 2-[(2-icosa-2,5,8,11,14,17-hexaenylsulfanylacetyl)amino]-3-methylbutanoate?
The IUPAC name of [3-[(2-hydroxybenzoyl)amino]-4-methoxy-4-oxobutan-2-yl] 2-[(2-icosa-2,5,8,11,14,17-hexaenylsulfanylacetyl)amino]-3-methylbutanoate (CID 67092696) is [3-[(2-hydroxybenzoyl)amino]-4-methoxy-4-oxobutan-2-yl] 2-[(2-icosa-2,5,8,11,14,17-hexaenylsulfanylacetyl)amino]-3-methylbutanoate.
What is the SMILES notation for [3-[(2-hydroxybenzoyl)amino]-4-methoxy-4-oxobutan-2-yl] 2-[(2-icosa-2,5,8,11,14,17-hexaenylsulfanylacetyl)amino]-3-methylbutanoate?
The canonical SMILES for [3-[(2-hydroxybenzoyl)amino]-4-methoxy-4-oxobutan-2-yl] 2-[(2-icosa-2,5,8,11,14,17-hexaenylsulfanylacetyl)amino]-3-methylbutanoate is CCC=CCC=CCC=CCC=CCC=CCC=CCSCC(=O)NC(C(=O)OC(C)C(NC(=O)c1ccccc1O)C(=O)OC)C(C)C.
What is the InChIKey of [3-[(2-hydroxybenzoyl)amino]-4-methoxy-4-oxobutan-2-yl] 2-[(2-icosa-2,5,8,11,14,17-hexaenylsulfanylacetyl)amino]-3-methylbutanoate?
The InChIKey is DBIUJHUPBYKLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54N2O7S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-28-49-29-34(43)40-35(30(2)3)39(46)48-31(4)36(38(45)47-5)41-37(44)32-26-23-24-27-33(32)42/h7-8,10-11,13-14,16-17,19-20,22-27,30-31,35-36,42H,6,9,12,15,18,21,28-29H2,1-5H3,(H,40,43)(H,41,44).
What are the key properties of [3-[(2-hydroxybenzoyl)amino]-4-methoxy-4-oxobutan-2-yl] 2-[(2-icosa-2,5,8,11,14,17-hexaenylsulfanylacetyl)amino]-3-methylbutanoate?
[3-[(2-hydroxybenzoyl)amino]-4-methoxy-4-oxobutan-2-yl] 2-[(2-icosa-2,5,8,11,14,17-hexaenylsulfanylacetyl)amino]-3-methylbutanoate has a molecular weight of 694.94 g/mol, XLogP of 7.17, 23 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-hydroxybenzoyl)amino]-4-methoxy-4-oxobutan-2-yl] 2-[(2-icosa-2,5,8,11,14,17-hexaenylsulfanylacetyl)amino]-3-methylbutanoate is sourced from PubChem (CID 67092696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).