acetic acid;2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-N-[3-(2,2-dimethylpropanoylamino)-2-oxopropyl]-3-methylbutanamide

C26H39N3O8 — CID 142146260

IUPACacetic acid;2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-N-[3-(2,2-dimethylpropanoylamino)-2-oxopropyl]-3-methylbutanamide
SMILESCC(=O)O.COc1ccc(C(C)=O)cc1CC(=O)NC(C(=O)NCC(=O)CNC(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C24H35N3O6.C2H4O2/c1-14(2)21(22(31)25-12-18(29)13-26-23(32)24(4,5)6)27-20(30)11-17-10-16(15(3)28)8-9-19(17)33-7;1-2(3)4/h8-10,14,21H,11-13H2,1-7H3,(H,25,31)(H,26,32)(H,27,30);1H3,(H,3,4)
InChIKeyRXSBRJDWYILJDG-UHFFFAOYSA-N
MW521.61 g/mol
LogP1.52
Rot. Bonds11

About acetic acid;2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-N-[3-(2,2-dimethylpropanoylamino)-2-oxopropyl]-3-methylbutanamide

acetic acid;2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-N-[3-(2,2-dimethylpropanoylamino)-2-oxopropyl]-3-methylbutanamide (PubChem CID 142146260) has the molecular formula C26H39N3O8 and a molecular weight of 521.61 g/mol. Its IUPAC name is acetic acid;2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-N-[3-(2,2-dimethylpropanoylamino)-2-oxopropyl]-3-methylbutanamide.

Molecular Properties

Compound Nameacetic acid;2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-N-[3-(2,2-dimethylpropanoylamino)-2-oxopropyl]-3-methylbutanamide
PubChem CID142146260
Molecular FormulaC26H39N3O8
Molecular Weight521.61 g/mol
Exact Mass521.27
IUPAC Nameacetic acid;2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-N-[3-(2,2-dimethylpropanoylamino)-2-oxopropyl]-3-methylbutanamide
SMILESCC(=O)O.COc1ccc(C(C)=O)cc1CC(=O)NC(C(=O)NCC(=O)CNC(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C24H35N3O6.C2H4O2/c1-14(2)21(22(31)25-12-18(29)13-26-23(32)24(4,5)6)27-20(30)11-17-10-16(15(3)28)8-9-19(17)33-7;1-2(3)4/h8-10,14,21H,11-13H2,1-7H3,(H,25,31)(H,26,32)(H,27,30);1H3,(H,3,4)
InChIKeyRXSBRJDWYILJDG-UHFFFAOYSA-N
XLogP1.52
TPSA167.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.61
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

acetic acid;N-[3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-1,2-oxazole-5-carboxamide
CID 142146237
acetic acid;N-[3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-2-fluoro-6-(trifluoromethyl)benzamide
CID 142146180
N-[3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 142146229
(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-methylbutanoylamino)-4-oxopentanoic acid
CID 10208149
(2S,3S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylpentanoic acid
CID 119194209
2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylpentanoic acid
CID 119211962
3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3,5-ditert-butylphenoxy)-4-oxopentanoic acid
CID 142122477
(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3,5-ditert-butylphenoxy)-4-oxopentanoic acid
CID 10304599
2-(5-acetyl-2-methoxyphenyl)-N-(1-methoxypropan-2-yl)acetamide
CID 18161044
2-(5-acetyl-2-methoxyphenyl)-N-(1-amino-4-methylpentan-2-yl)acetamide
CID 119585445
3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoic acid
CID 142122469
(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-4-oxopentanoic acid
CID 10168086

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-N-[3-(2,2-dimethylpropanoylamino)-2-oxopropyl]-3-methylbutanamide?
The IUPAC name of acetic acid;2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-N-[3-(2,2-dimethylpropanoylamino)-2-oxopropyl]-3-methylbutanamide (CID 142146260) is acetic acid;2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-N-[3-(2,2-dimethylpropanoylamino)-2-oxopropyl]-3-methylbutanamide.
What is the SMILES notation for acetic acid;2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-N-[3-(2,2-dimethylpropanoylamino)-2-oxopropyl]-3-methylbutanamide?
The canonical SMILES for acetic acid;2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-N-[3-(2,2-dimethylpropanoylamino)-2-oxopropyl]-3-methylbutanamide is CC(=O)O.COc1ccc(C(C)=O)cc1CC(=O)NC(C(=O)NCC(=O)CNC(=O)C(C)(C)C)C(C)C.
What is the InChIKey of acetic acid;2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-N-[3-(2,2-dimethylpropanoylamino)-2-oxopropyl]-3-methylbutanamide?
The InChIKey is RXSBRJDWYILJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O6.C2H4O2/c1-14(2)21(22(31)25-12-18(29)13-26-23(32)24(4,5)6)27-20(30)11-17-10-16(15(3)28)8-9-19(17)33-7;1-2(3)4/h8-10,14,21H,11-13H2,1-7H3,(H,25,31)(H,26,32)(H,27,30);1H3,(H,3,4).
What are the key properties of acetic acid;2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-N-[3-(2,2-dimethylpropanoylamino)-2-oxopropyl]-3-methylbutanamide?
acetic acid;2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-N-[3-(2,2-dimethylpropanoylamino)-2-oxopropyl]-3-methylbutanamide has a molecular weight of 521.61 g/mol, XLogP of 1.52, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-N-[3-(2,2-dimethylpropanoylamino)-2-oxopropyl]-3-methylbutanamide is sourced from PubChem (CID 142146260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).