N-[2-[(2-ethyl-2-octadeca-9,12,15-trienylsulfanylbutanoyl)amino]ethyl]-2-hydroxybenzamide

C33H52N2O3S — CID 71257043

IUPACN-[2-[(2-ethyl-2-octadeca-9,12,15-trienylsulfanylbutanoyl)amino]ethyl]-2-hydroxybenzamide
SMILESCCC=CCC=CCC=CCCCCCCCCSC(CC)(CC)C(=O)NCCNC(=O)c1ccccc1O
InChIInChI=1S/C33H52N2O3S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28-39-33(5-2,6-3)32(38)35-27-26-34-31(37)29-24-21-22-25-30(29)36/h7-8,10-11,13-14,21-22,24-25,36H,4-6,9,12,15-20,23,26-28H2,1-3H3,(H,34,37)(H,35,38)
InChIKeyIDKOONQMDNFTJB-UHFFFAOYSA-N
MW556.86 g/mol
LogP8.12
Rot. Bonds22

About N-[2-[(2-ethyl-2-octadeca-9,12,15-trienylsulfanylbutanoyl)amino]ethyl]-2-hydroxybenzamide

N-[2-[(2-ethyl-2-octadeca-9,12,15-trienylsulfanylbutanoyl)amino]ethyl]-2-hydroxybenzamide (PubChem CID 71257043) has the molecular formula C33H52N2O3S and a molecular weight of 556.86 g/mol. Its IUPAC name is N-[2-[(2-ethyl-2-octadeca-9,12,15-trienylsulfanylbutanoyl)amino]ethyl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[2-[(2-ethyl-2-octadeca-9,12,15-trienylsulfanylbutanoyl)amino]ethyl]-2-hydroxybenzamide
PubChem CID71257043
Molecular FormulaC33H52N2O3S
Molecular Weight556.86 g/mol
Exact Mass556.37
IUPAC NameN-[2-[(2-ethyl-2-octadeca-9,12,15-trienylsulfanylbutanoyl)amino]ethyl]-2-hydroxybenzamide
SMILESCCC=CCC=CCC=CCCCCCCCCSC(CC)(CC)C(=O)NCCNC(=O)c1ccccc1O
InChIInChI=1S/C33H52N2O3S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28-39-33(5-2,6-3)32(38)35-27-26-34-31(37)29-24-21-22-25-30(29)36/h7-8,10-11,13-14,21-22,24-25,36H,4-6,9,12,15-20,23,26-28H2,1-3H3,(H,34,37)(H,35,38)
InChIKeyIDKOONQMDNFTJB-UHFFFAOYSA-N
XLogP8.12
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.86
LogP ≤ 58.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-[(2-ethyl-2-octadeca-9,12,15-trienylsulfanylbutanoyl)amino]ethyl 2-hydroxybenzoate
CID 71256973
2-[(2-hydroxybenzoyl)amino]ethyl 2-docosa-4,7,10,13,16,19-hexaenylsulfanyl-2-ethylbutanoate
CID 71256835
2-[(2-docosa-4,7,10,13,16,19-hexaenylsulfanyl-2-ethylbutanoyl)amino]ethyl 2-hydroxybenzoate
CID 71257241
2-hydroxy-N-[2-[(2-tetradec-6-enylsulfanylacetyl)amino]ethyl]benzamide
CID 71257077
2-hydroxy-N-[2-[[(9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoyl]amino]ethyl]benzamide
CID 127032160
2-[(2-hydroxybenzoyl)amino]ethyl 2-icosa-5,8,11,14,17-pentaenoxy-2-methoxyacetate
CID 77473422
2-hydroxy-N-[2-[2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenoxy]butanoylamino]ethyl]benzamide
CID 67325861
N-[2-[2-[[(Z)-hex-3-enoyl]amino]ethylsulfanyl]ethyl]-2-hydroxybenzamide
CID 59409974
[2-(dihydroxymethyl)phenyl] 2-ethyl-2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoate
CID 123898404
5-[[5-ethyl-5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanyl-4-oxoheptoxy]carbonylamino]-2-hydroxybenzoic acid
CID 160803188
2-hydroxy-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzamide
CID 108537618
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-ethyl-2-octadeca-9,12,15-trienylsulfanylbutanoyl)amino]ethyl]-2-hydroxybenzamide?
The IUPAC name of N-[2-[(2-ethyl-2-octadeca-9,12,15-trienylsulfanylbutanoyl)amino]ethyl]-2-hydroxybenzamide (CID 71257043) is N-[2-[(2-ethyl-2-octadeca-9,12,15-trienylsulfanylbutanoyl)amino]ethyl]-2-hydroxybenzamide.
What is the SMILES notation for N-[2-[(2-ethyl-2-octadeca-9,12,15-trienylsulfanylbutanoyl)amino]ethyl]-2-hydroxybenzamide?
The canonical SMILES for N-[2-[(2-ethyl-2-octadeca-9,12,15-trienylsulfanylbutanoyl)amino]ethyl]-2-hydroxybenzamide is CCC=CCC=CCC=CCCCCCCCCSC(CC)(CC)C(=O)NCCNC(=O)c1ccccc1O.
What is the InChIKey of N-[2-[(2-ethyl-2-octadeca-9,12,15-trienylsulfanylbutanoyl)amino]ethyl]-2-hydroxybenzamide?
The InChIKey is IDKOONQMDNFTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N2O3S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28-39-33(5-2,6-3)32(38)35-27-26-34-31(37)29-24-21-22-25-30(29)36/h7-8,10-11,13-14,21-22,24-25,36H,4-6,9,12,15-20,23,26-28H2,1-3H3,(H,34,37)(H,35,38).
What are the key properties of N-[2-[(2-ethyl-2-octadeca-9,12,15-trienylsulfanylbutanoyl)amino]ethyl]-2-hydroxybenzamide?
N-[2-[(2-ethyl-2-octadeca-9,12,15-trienylsulfanylbutanoyl)amino]ethyl]-2-hydroxybenzamide has a molecular weight of 556.86 g/mol, XLogP of 8.12, 22 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-ethyl-2-octadeca-9,12,15-trienylsulfanylbutanoyl)amino]ethyl]-2-hydroxybenzamide is sourced from PubChem (CID 71257043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).