2-[4-[2-[[1-[6-(azepan-1-yl)cyclohexa-1,5-dien-1-yl]-3-methylbutyl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid

C29H42N2O4 — CID 143207299

IUPAC2-[4-[2-[[1-[6-(azepan-1-yl)cyclohexa-1,5-dien-1-yl]-3-methylbutyl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)CC(NC(=O)Cc1ccc(OC(C)(C)C(=O)O)cc1)C1=CCCC=C1N1CCCCCC1
InChIInChI=1S/C29H42N2O4/c1-21(2)19-25(24-11-7-8-12-26(24)31-17-9-5-6-10-18-31)30-27(32)20-22-13-15-23(16-14-22)35-29(3,4)28(33)34/h11-16,21,25H,5-10,17-20H2,1-4H3,(H,30,32)(H,33,34)
InChIKeyMMUAMMZAYZYGLX-UHFFFAOYSA-N
MW482.67 g/mol
LogP5.48
Rot. Bonds10

About 2-[4-[2-[[1-[6-(azepan-1-yl)cyclohexa-1,5-dien-1-yl]-3-methylbutyl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid

2-[4-[2-[[1-[6-(azepan-1-yl)cyclohexa-1,5-dien-1-yl]-3-methylbutyl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 143207299) has the molecular formula C29H42N2O4 and a molecular weight of 482.67 g/mol. Its IUPAC name is 2-[4-[2-[[1-[6-(azepan-1-yl)cyclohexa-1,5-dien-1-yl]-3-methylbutyl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[[1-[6-(azepan-1-yl)cyclohexa-1,5-dien-1-yl]-3-methylbutyl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid
PubChem CID143207299
Molecular FormulaC29H42N2O4
Molecular Weight482.67 g/mol
Exact Mass482.31
IUPAC Name2-[4-[2-[[1-[6-(azepan-1-yl)cyclohexa-1,5-dien-1-yl]-3-methylbutyl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)CC(NC(=O)Cc1ccc(OC(C)(C)C(=O)O)cc1)C1=CCCC=C1N1CCCCCC1
InChIInChI=1S/C29H42N2O4/c1-21(2)19-25(24-11-7-8-12-26(24)31-17-9-5-6-10-18-31)30-27(32)20-22-13-15-23(16-14-22)35-29(3,4)28(33)34/h11-16,21,25H,5-10,17-20H2,1-4H3,(H,30,32)(H,33,34)
InChIKeyMMUAMMZAYZYGLX-UHFFFAOYSA-N
XLogP5.48
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[2-[[1-[6-(azepan-1-yl)cyclohexa-1,5-dien-1-yl]-3-methylbutyl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid with MolForge

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Related Compounds

2-[4-[2-[[1-(5-iodo-2-piperidin-1-ylphenyl)-3-methylbutyl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid
CID 143207387
2-methyl-2-[4-[2-oxo-2-[[(1S)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]phenoxy]propanoic acid
CID 58625212
2-methyl-2-[4-[2-[[3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]phenoxy]-N-methylsulfonylpropanamide
CID 58625265
2-methyl-2-[4-[2-phenyl-2-[(2-phenylacetyl)amino]ethyl]phenoxy]propanoic acid
CID 91349779
2-methyl-2-[4-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]phenoxy]propanoic acid
CID 125434955
N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-2-phenylacetamide
CID 110351358
methyl (2R)-4-methyl-2-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]pentanoate
CID 9404670
4-[2-[1-(4-fluoro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid
CID 54293005
(2S)-4-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pentanoic acid
CID 119361872
4-[2-oxo-2-[1-(4-piperidin-1-ylphenyl)ethylamino]ethyl]benzoic acid
CID 10570930
CID 6331796
CID 6331796
2-(4-fluorophenyl)-N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]acetamide
CID 110351359

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[1-[6-(azepan-1-yl)cyclohexa-1,5-dien-1-yl]-3-methylbutyl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[[1-[6-(azepan-1-yl)cyclohexa-1,5-dien-1-yl]-3-methylbutyl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid (CID 143207299) is 2-[4-[2-[[1-[6-(azepan-1-yl)cyclohexa-1,5-dien-1-yl]-3-methylbutyl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[[1-[6-(azepan-1-yl)cyclohexa-1,5-dien-1-yl]-3-methylbutyl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[[1-[6-(azepan-1-yl)cyclohexa-1,5-dien-1-yl]-3-methylbutyl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid is CC(C)CC(NC(=O)Cc1ccc(OC(C)(C)C(=O)O)cc1)C1=CCCC=C1N1CCCCCC1.
What is the InChIKey of 2-[4-[2-[[1-[6-(azepan-1-yl)cyclohexa-1,5-dien-1-yl]-3-methylbutyl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is MMUAMMZAYZYGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O4/c1-21(2)19-25(24-11-7-8-12-26(24)31-17-9-5-6-10-18-31)30-27(32)20-22-13-15-23(16-14-22)35-29(3,4)28(33)34/h11-16,21,25H,5-10,17-20H2,1-4H3,(H,30,32)(H,33,34).
What are the key properties of 2-[4-[2-[[1-[6-(azepan-1-yl)cyclohexa-1,5-dien-1-yl]-3-methylbutyl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid?
2-[4-[2-[[1-[6-(azepan-1-yl)cyclohexa-1,5-dien-1-yl]-3-methylbutyl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 482.67 g/mol, XLogP of 5.48, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[1-[6-(azepan-1-yl)cyclohexa-1,5-dien-1-yl]-3-methylbutyl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 143207299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).