N-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl]octadec-9-enamide

C33H55N3O5 — CID 54370110

IUPACN-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl]octadec-9-enamide
SMILESCCCCCCCCC=CCCCCCCCC(=O)Nc1cccc(NC(=O)CCNC(=O)C(O)C(C)(C)CO)c1
InChIInChI=1S/C33H55N3O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29(38)35-27-20-19-21-28(25-27)36-30(39)23-24-34-32(41)31(40)33(2,3)26-37/h11-12,19-21,25,31,37,40H,4-10,13-18,22-24,26H2,1-3H3,(H,34,41)(H,35,38)(H,36,39)
InChIKeyUSOSYXMZIQJCBD-UHFFFAOYSA-N
MW573.82 g/mol
LogP6.49
Rot. Bonds23

About N-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl]octadec-9-enamide

N-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl]octadec-9-enamide (PubChem CID 54370110) has the molecular formula C33H55N3O5 and a molecular weight of 573.82 g/mol. Its IUPAC name is N-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl]octadec-9-enamide.

Molecular Properties

Compound NameN-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl]octadec-9-enamide
PubChem CID54370110
Molecular FormulaC33H55N3O5
Molecular Weight573.82 g/mol
Exact Mass573.41
IUPAC NameN-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl]octadec-9-enamide
SMILESCCCCCCCCC=CCCCCCCCC(=O)Nc1cccc(NC(=O)CCNC(=O)C(O)C(C)(C)CO)c1
InChIInChI=1S/C33H55N3O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29(38)35-27-20-19-21-28(25-27)36-30(39)23-24-34-32(41)31(40)33(2,3)26-37/h11-12,19-21,25,31,37,40H,4-10,13-18,22-24,26H2,1-3H3,(H,34,41)(H,35,38)(H,36,39)
InChIKeyUSOSYXMZIQJCBD-UHFFFAOYSA-N
XLogP6.49
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.82
LogP ≤ 56.49
H-Bond Donors ≤ 55
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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Related Compounds

(Z)-N-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl]octadec-9-enamide
CID 67795725
[3-acetyloxy-2,2-dimethyl-4-[[3-[3-[[(Z)-octadec-9-enoyl]amino]anilino]-3-oxopropyl]amino]-4-oxobutyl] acetate
CID 67795143
(Z)-N-phenyloctadec-9-enamide
CID 5354590
N-phenyldocos-13-enamide
CID 54224492
(E)-N-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]piperidin-1-yl]octadec-9-enamide
CID 19893680
N-(3-ethylphenyl)decanamide
CID 4053743
(Z)-N-(2,6-diethylphenyl)octadec-9-enamide
CID 15743064
(E)-2-[2-[3-[[(E)-3-carboxyhenicos-5-enoyl]amino]anilino]-2-oxoethyl]icos-4-enoic acid
CID 58186601
N-[3-[(2-bromoacetyl)amino]phenyl]hexanamide
CID 46736711
N-(3-hydroxyphenyl)nonadecanamide
CID 19039287
tert-butyl N-[2-oxo-2-[3-(pentanoylamino)anilino]ethyl]carbamate
CID 108917175
N,N'-bis[3-(propanoylamino)phenyl]nonanediamide
CID 17188809

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl]octadec-9-enamide?
The IUPAC name of N-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl]octadec-9-enamide (CID 54370110) is N-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl]octadec-9-enamide.
What is the SMILES notation for N-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl]octadec-9-enamide?
The canonical SMILES for N-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl]octadec-9-enamide is CCCCCCCCC=CCCCCCCCC(=O)Nc1cccc(NC(=O)CCNC(=O)C(O)C(C)(C)CO)c1.
What is the InChIKey of N-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl]octadec-9-enamide?
The InChIKey is USOSYXMZIQJCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H55N3O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29(38)35-27-20-19-21-28(25-27)36-30(39)23-24-34-32(41)31(40)33(2,3)26-37/h11-12,19-21,25,31,37,40H,4-10,13-18,22-24,26H2,1-3H3,(H,34,41)(H,35,38)(H,36,39).
What are the key properties of N-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl]octadec-9-enamide?
N-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl]octadec-9-enamide has a molecular weight of 573.82 g/mol, XLogP of 6.49, 23 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl]octadec-9-enamide is sourced from PubChem (CID 54370110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).