ethyl (3R)-3-[(2-cyclohexyl-3-oxo-1H-isoindole-4-carbonyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoate

C29H36N2O6 — CID 92661389

IUPACethyl (3R)-3-[(2-cyclohexyl-3-oxo-1H-isoindole-4-carbonyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoate
SMILESCCOC(=O)C[C@@H](NC(=O)c1cccc2c1C(=O)N(C1CCCCC1)C2)c1ccc(OCC)c(OC)c1
InChIInChI=1S/C29H36N2O6/c1-4-36-24-15-14-19(16-25(24)35-3)23(17-26(32)37-5-2)30-28(33)22-13-9-10-20-18-31(29(34)27(20)22)21-11-7-6-8-12-21/h9-10,13-16,21,23H,4-8,11-12,17-18H2,1-3H3,(H,30,33)/t23-/m1/s1
InChIKeyWXZYOQAHHKAKPF-HSZRJFAPSA-N
MW508.62 g/mol
LogP4.81
Rot. Bonds10

About ethyl (3R)-3-[(2-cyclohexyl-3-oxo-1H-isoindole-4-carbonyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoate

ethyl (3R)-3-[(2-cyclohexyl-3-oxo-1H-isoindole-4-carbonyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoate (PubChem CID 92661389) has the molecular formula C29H36N2O6 and a molecular weight of 508.62 g/mol. Its IUPAC name is ethyl (3R)-3-[(2-cyclohexyl-3-oxo-1H-isoindole-4-carbonyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[(2-cyclohexyl-3-oxo-1H-isoindole-4-carbonyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoate
PubChem CID92661389
Molecular FormulaC29H36N2O6
Molecular Weight508.62 g/mol
Exact Mass508.26
IUPAC Nameethyl (3R)-3-[(2-cyclohexyl-3-oxo-1H-isoindole-4-carbonyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoate
SMILESCCOC(=O)C[C@@H](NC(=O)c1cccc2c1C(=O)N(C1CCCCC1)C2)c1ccc(OCC)c(OC)c1
InChIInChI=1S/C29H36N2O6/c1-4-36-24-15-14-19(16-25(24)35-3)23(17-26(32)37-5-2)30-28(33)22-13-9-10-20-18-31(29(34)27(20)22)21-11-7-6-8-12-21/h9-10,13-16,21,23H,4-8,11-12,17-18H2,1-3H3,(H,30,33)/t23-/m1/s1
InChIKeyWXZYOQAHHKAKPF-HSZRJFAPSA-N
XLogP4.81
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (3R)-3-[(2-cyclohexyl-3-oxo-1H-isoindole-4-carbonyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoate with MolForge

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Related Compounds

(3S)-3-[(2-bromobenzoyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 1271460
ethyl 3-(4-methylphenyl)-3-[[3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carbonyl]amino]propanoate
CID 46253855
ethyl 4-[3-oxo-4-[(4-propan-2-ylphenyl)carbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate
CID 46253927
[3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]azanium
CID 4201976
2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindole-4-carboxamide
CID 161259513
2-cyclohexyl-3-oxo-1H-isoindole-4-carboxylic acid
CID 783733
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-nitrobenzoyl)amino]propanoate
CID 7291212
N-benzyl-2-cyclohexyl-3-oxo-1H-isoindole-4-carboxamide
CID 6621987
ethyl 2-[[(3R)-3-(4-ethoxy-3-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetate
CID 92723066
methyl 3-(3,4-dimethoxyphenyl)-3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]propanoate
CID 46697929
2-cyclohexyl-3-oxo-N-(2,3,4,5,6-pentafluorophenyl)-1H-isoindole-4-carboxamide
CID 46253608
3-acetamido-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 5121115

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[(2-cyclohexyl-3-oxo-1H-isoindole-4-carbonyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoate?
The IUPAC name of ethyl (3R)-3-[(2-cyclohexyl-3-oxo-1H-isoindole-4-carbonyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoate (CID 92661389) is ethyl (3R)-3-[(2-cyclohexyl-3-oxo-1H-isoindole-4-carbonyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl (3R)-3-[(2-cyclohexyl-3-oxo-1H-isoindole-4-carbonyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoate?
The canonical SMILES for ethyl (3R)-3-[(2-cyclohexyl-3-oxo-1H-isoindole-4-carbonyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoate is CCOC(=O)C[C@@H](NC(=O)c1cccc2c1C(=O)N(C1CCCCC1)C2)c1ccc(OCC)c(OC)c1.
What is the InChIKey of ethyl (3R)-3-[(2-cyclohexyl-3-oxo-1H-isoindole-4-carbonyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoate?
The InChIKey is WXZYOQAHHKAKPF-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H36N2O6/c1-4-36-24-15-14-19(16-25(24)35-3)23(17-26(32)37-5-2)30-28(33)22-13-9-10-20-18-31(29(34)27(20)22)21-11-7-6-8-12-21/h9-10,13-16,21,23H,4-8,11-12,17-18H2,1-3H3,(H,30,33)/t23-/m1/s1.
What are the key properties of ethyl (3R)-3-[(2-cyclohexyl-3-oxo-1H-isoindole-4-carbonyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoate?
ethyl (3R)-3-[(2-cyclohexyl-3-oxo-1H-isoindole-4-carbonyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoate has a molecular weight of 508.62 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[(2-cyclohexyl-3-oxo-1H-isoindole-4-carbonyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoate is sourced from PubChem (CID 92661389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).