[3-acetyloxy-2,2-dimethyl-4-[[3-[3-[[(Z)-octadec-9-enoyl]amino]anilino]-3-oxopropyl]amino]-4-oxobutyl] acetate

C37H59N3O7 — CID 67795143

IUPAC[3-acetyloxy-2,2-dimethyl-4-[[3-[3-[[(Z)-octadec-9-enoyl]amino]anilino]-3-oxopropyl]amino]-4-oxobutyl] acetate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Nc1cccc(NC(=O)CCNC(=O)C(OC(C)=O)C(C)(C)COC(C)=O)c1
InChIInChI=1S/C37H59N3O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-33(43)39-31-22-21-23-32(27-31)40-34(44)25-26-38-36(45)35(47-30(3)42)37(4,5)28-46-29(2)41/h13-14,21-23,27,35H,6-12,15-20,24-26,28H2,1-5H3,(H,38,45)(H,39,43)(H,40,44)/b14-13-
InChIKeyIESPQODPVSBXBW-YPKPFQOOSA-N
MW657.89 g/mol
LogP7.63
Rot. Bonds25

About [3-acetyloxy-2,2-dimethyl-4-[[3-[3-[[(Z)-octadec-9-enoyl]amino]anilino]-3-oxopropyl]amino]-4-oxobutyl] acetate

[3-acetyloxy-2,2-dimethyl-4-[[3-[3-[[(Z)-octadec-9-enoyl]amino]anilino]-3-oxopropyl]amino]-4-oxobutyl] acetate (PubChem CID 67795143) has the molecular formula C37H59N3O7 and a molecular weight of 657.89 g/mol. Its IUPAC name is [3-acetyloxy-2,2-dimethyl-4-[[3-[3-[[(Z)-octadec-9-enoyl]amino]anilino]-3-oxopropyl]amino]-4-oxobutyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-2,2-dimethyl-4-[[3-[3-[[(Z)-octadec-9-enoyl]amino]anilino]-3-oxopropyl]amino]-4-oxobutyl] acetate
PubChem CID67795143
Molecular FormulaC37H59N3O7
Molecular Weight657.89 g/mol
Exact Mass657.44
IUPAC Name[3-acetyloxy-2,2-dimethyl-4-[[3-[3-[[(Z)-octadec-9-enoyl]amino]anilino]-3-oxopropyl]amino]-4-oxobutyl] acetate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Nc1cccc(NC(=O)CCNC(=O)C(OC(C)=O)C(C)(C)COC(C)=O)c1
InChIInChI=1S/C37H59N3O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-33(43)39-31-22-21-23-32(27-31)40-34(44)25-26-38-36(45)35(47-30(3)42)37(4,5)28-46-29(2)41/h13-14,21-23,27,35H,6-12,15-20,24-26,28H2,1-5H3,(H,38,45)(H,39,43)(H,40,44)/b14-13-
InChIKeyIESPQODPVSBXBW-YPKPFQOOSA-N
XLogP7.63
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.89
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-acetyloxy-2,2-dimethyl-4-[[3-[3-[[(Z)-octadec-9-enoyl]amino]anilino]-3-oxopropyl]amino]-4-oxobutyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[4-[3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl] octadec-9-enoate
CID 54101696
(2S)-3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-2-[4-[[(Z)-octadec-9-enoyl]amino]phenyl]propanoic acid
CID 67916220
(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
3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-6-(octadec-9-enoylamino)hexanoic acid
CID 54403873
[1-[(Z)-octadec-9-enoyl]piperidin-4-yl] 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate
CID 67794522
[(2S)-1-octadec-9-enoylpyrrolidin-2-yl]methyl 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate
CID 67795052
[3-acetyloxy-4-[[3-(ethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate;ethane
CID 145046696
(Z)-N-phenyloctadec-9-enamide
CID 5354590
N-phenyldocos-13-enamide
CID 54224492
[(3R)-3-acetyloxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] acetate
CID 156904721
tert-butyl N-[2-oxo-2-[3-(pentanoylamino)anilino]ethyl]carbamate
CID 108917175

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2,2-dimethyl-4-[[3-[3-[[(Z)-octadec-9-enoyl]amino]anilino]-3-oxopropyl]amino]-4-oxobutyl] acetate?
The IUPAC name of [3-acetyloxy-2,2-dimethyl-4-[[3-[3-[[(Z)-octadec-9-enoyl]amino]anilino]-3-oxopropyl]amino]-4-oxobutyl] acetate (CID 67795143) is [3-acetyloxy-2,2-dimethyl-4-[[3-[3-[[(Z)-octadec-9-enoyl]amino]anilino]-3-oxopropyl]amino]-4-oxobutyl] acetate.
What is the SMILES notation for [3-acetyloxy-2,2-dimethyl-4-[[3-[3-[[(Z)-octadec-9-enoyl]amino]anilino]-3-oxopropyl]amino]-4-oxobutyl] acetate?
The canonical SMILES for [3-acetyloxy-2,2-dimethyl-4-[[3-[3-[[(Z)-octadec-9-enoyl]amino]anilino]-3-oxopropyl]amino]-4-oxobutyl] acetate is CCCCCCCC/C=C\CCCCCCCC(=O)Nc1cccc(NC(=O)CCNC(=O)C(OC(C)=O)C(C)(C)COC(C)=O)c1.
What is the InChIKey of [3-acetyloxy-2,2-dimethyl-4-[[3-[3-[[(Z)-octadec-9-enoyl]amino]anilino]-3-oxopropyl]amino]-4-oxobutyl] acetate?
The InChIKey is IESPQODPVSBXBW-YPKPFQOOSA-N. The full InChI is InChI=1S/C37H59N3O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-33(43)39-31-22-21-23-32(27-31)40-34(44)25-26-38-36(45)35(47-30(3)42)37(4,5)28-46-29(2)41/h13-14,21-23,27,35H,6-12,15-20,24-26,28H2,1-5H3,(H,38,45)(H,39,43)(H,40,44)/b14-13-.
What are the key properties of [3-acetyloxy-2,2-dimethyl-4-[[3-[3-[[(Z)-octadec-9-enoyl]amino]anilino]-3-oxopropyl]amino]-4-oxobutyl] acetate?
[3-acetyloxy-2,2-dimethyl-4-[[3-[3-[[(Z)-octadec-9-enoyl]amino]anilino]-3-oxopropyl]amino]-4-oxobutyl] acetate has a molecular weight of 657.89 g/mol, XLogP of 7.63, 25 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2,2-dimethyl-4-[[3-[3-[[(Z)-octadec-9-enoyl]amino]anilino]-3-oxopropyl]amino]-4-oxobutyl] acetate is sourced from PubChem (CID 67795143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).