[2-acetamido-2-(acetyloxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butyl] acetate;N-[1-hydroxy-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butan-2-yl]acetamide

C52H66N2O10 — CID 160568930

IUPAC[2-acetamido-2-(acetyloxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butyl] acetate;N-[1-hydroxy-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butan-2-yl]acetamide
SMILESCC(=O)NC(CCc1ccc(C(=O)CCCCc2ccccc2)cc1)(COC(C)=O)COC(C)=O.CC(=O)NC(CO)(CO)CCc1ccc(C(=O)CCCCc2ccccc2)cc1
InChIInChI=1S/C28H35NO6.C24H31NO4/c1-21(30)29-28(19-34-22(2)31,20-35-23(3)32)18-17-25-13-15-26(16-14-25)27(33)12-8-7-11-24-9-5-4-6-10-24;1-19(28)25-24(17-26,18-27)16-15-21-11-13-22(14-12-21)23(29)10-6-5-9-20-7-3-2-4-8-20/h4-6,9-10,13-16H,7-8,11-12,17-20H2,1-3H3,(H,29,30);2-4,7-8,11-14,26-27H,5-6,9-10,15-18H2,1H3,(H,25,28)
InChIKeyRAHIUABNHSEOAW-UHFFFAOYSA-N
MW879.10 g/mol
LogP7.29
Rot. Bonds26

About [2-acetamido-2-(acetyloxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butyl] acetate;N-[1-hydroxy-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butan-2-yl]acetamide

[2-acetamido-2-(acetyloxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butyl] acetate;N-[1-hydroxy-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butan-2-yl]acetamide (PubChem CID 160568930) has the molecular formula C52H66N2O10 and a molecular weight of 879.10 g/mol. Its IUPAC name is [2-acetamido-2-(acetyloxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butyl] acetate;N-[1-hydroxy-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butan-2-yl]acetamide.

Molecular Properties

Compound Name[2-acetamido-2-(acetyloxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butyl] acetate;N-[1-hydroxy-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butan-2-yl]acetamide
PubChem CID160568930
Molecular FormulaC52H66N2O10
Molecular Weight879.10 g/mol
Exact Mass878.47
IUPAC Name[2-acetamido-2-(acetyloxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butyl] acetate;N-[1-hydroxy-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butan-2-yl]acetamide
SMILESCC(=O)NC(CCc1ccc(C(=O)CCCCc2ccccc2)cc1)(COC(C)=O)COC(C)=O.CC(=O)NC(CO)(CO)CCc1ccc(C(=O)CCCCc2ccccc2)cc1
InChIInChI=1S/C28H35NO6.C24H31NO4/c1-21(30)29-28(19-34-22(2)31,20-35-23(3)32)18-17-25-13-15-26(16-14-25)27(33)12-8-7-11-24-9-5-4-6-10-24;1-19(28)25-24(17-26,18-27)16-15-21-11-13-22(14-12-21)23(29)10-6-5-9-20-7-3-2-4-8-20/h4-6,9-10,13-16H,7-8,11-12,17-20H2,1-3H3,(H,29,30);2-4,7-8,11-14,26-27H,5-6,9-10,15-18H2,1H3,(H,25,28)
InChIKeyRAHIUABNHSEOAW-UHFFFAOYSA-N
XLogP7.29
TPSA185.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.10
LogP ≤ 57.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[2-acetamido-2-(acetyloxymethyl)-4-[4-(4-phenylbutyl)phenyl]butyl] acetate
CID 143349457
[2-acetamido-2-(acetyloxymethyl)-4-(4-octanoylphenyl)butyl] acetate;[2-acetamido-2-(acetyloxymethyl)-4-phenylbutyl] acetate;diiodovanadium;molecular iodine
CID 165099621
N-[1-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[4-(5-phenylpentanoyl)phenyl]butan-2-yl]acetamide
CID 15516680
9H-fluoren-9-ylmethyl N-[1-hydroxy-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butan-2-yl]carbamate
CID 69204346
[2-acetamido-2-(acetyloxymethyl)-4-(4-octylphenyl)butyl] acetate;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;deuterium monohydride;methane
CID 163611538
N-[4-[4-(8-fluorooctyl)phenyl]-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide
CID 90219305
N-[(2S)-1-bromo-2-(hydroxymethyl)-4-phenylbutan-2-yl]acetamide
CID 138964694
1-[4-[3,6-diamino-4,5-dihydroxy-3,6-bis(hydroxymethyl)-8-(4-octylphenyl)octyl]phenyl]-5-phenylpentan-1-one
CID 57436145
2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]octan-1-one;2-amino-2-methyl-4-[4-(4-phenylbutoxy)phenyl]butan-1-ol;hydrochloride
CID 160514502
[2-acetamido-2-(acetyloxymethyl)-4-[4-[4-[(Z)-hydroxyiminomethyl]phenyl]phenyl]butyl] acetate
CID 87830965
bis(carbon dioxide);N-[3-ethyl-1-[4-[4-(4-oxopentanoyl)phenoxy]phenyl]pentan-3-yl]acetamide
CID 158827851
1,7-bis(4-phenoxyphenyl)heptan-1-one
CID 130400108

Frequently Asked Questions

What is the IUPAC name of [2-acetamido-2-(acetyloxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butyl] acetate;N-[1-hydroxy-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butan-2-yl]acetamide?
The IUPAC name of [2-acetamido-2-(acetyloxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butyl] acetate;N-[1-hydroxy-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butan-2-yl]acetamide (CID 160568930) is [2-acetamido-2-(acetyloxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butyl] acetate;N-[1-hydroxy-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butan-2-yl]acetamide.
What is the SMILES notation for [2-acetamido-2-(acetyloxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butyl] acetate;N-[1-hydroxy-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butan-2-yl]acetamide?
The canonical SMILES for [2-acetamido-2-(acetyloxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butyl] acetate;N-[1-hydroxy-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butan-2-yl]acetamide is CC(=O)NC(CCc1ccc(C(=O)CCCCc2ccccc2)cc1)(COC(C)=O)COC(C)=O.CC(=O)NC(CO)(CO)CCc1ccc(C(=O)CCCCc2ccccc2)cc1.
What is the InChIKey of [2-acetamido-2-(acetyloxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butyl] acetate;N-[1-hydroxy-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butan-2-yl]acetamide?
The InChIKey is RAHIUABNHSEOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO6.C24H31NO4/c1-21(30)29-28(19-34-22(2)31,20-35-23(3)32)18-17-25-13-15-26(16-14-25)27(33)12-8-7-11-24-9-5-4-6-10-24;1-19(28)25-24(17-26,18-27)16-15-21-11-13-22(14-12-21)23(29)10-6-5-9-20-7-3-2-4-8-20/h4-6,9-10,13-16H,7-8,11-12,17-20H2,1-3H3,(H,29,30);2-4,7-8,11-14,26-27H,5-6,9-10,15-18H2,1H3,(H,25,28).
What are the key properties of [2-acetamido-2-(acetyloxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butyl] acetate;N-[1-hydroxy-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butan-2-yl]acetamide?
[2-acetamido-2-(acetyloxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butyl] acetate;N-[1-hydroxy-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butan-2-yl]acetamide has a molecular weight of 879.10 g/mol, XLogP of 7.29, 26 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetamido-2-(acetyloxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butyl] acetate;N-[1-hydroxy-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butan-2-yl]acetamide is sourced from PubChem (CID 160568930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).