ethyl (3S)-3-[(2-cyclohexyl-3-oxo-1H-isoindole-4-carbonyl)amino]-3-(4-propan-2-yloxyphenyl)propanoate

C29H36N2O5 — CID 92661384

IUPACethyl (3S)-3-[(2-cyclohexyl-3-oxo-1H-isoindole-4-carbonyl)amino]-3-(4-propan-2-yloxyphenyl)propanoate
SMILESCCOC(=O)C[C@H](NC(=O)c1cccc2c1C(=O)N(C1CCCCC1)C2)c1ccc(OC(C)C)cc1
InChIInChI=1S/C29H36N2O5/c1-4-35-26(32)17-25(20-13-15-23(16-14-20)36-19(2)3)30-28(33)24-12-8-9-21-18-31(29(34)27(21)24)22-10-6-5-7-11-22/h8-9,12-16,19,22,25H,4-7,10-11,17-18H2,1-3H3,(H,30,33)/t25-/m0/s1
InChIKeyWYYZYFDZSRCADW-VWLOTQADSA-N
MW492.62 g/mol
LogP5.19
Rot. Bonds9

About ethyl (3S)-3-[(2-cyclohexyl-3-oxo-1H-isoindole-4-carbonyl)amino]-3-(4-propan-2-yloxyphenyl)propanoate

ethyl (3S)-3-[(2-cyclohexyl-3-oxo-1H-isoindole-4-carbonyl)amino]-3-(4-propan-2-yloxyphenyl)propanoate (PubChem CID 92661384) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is ethyl (3S)-3-[(2-cyclohexyl-3-oxo-1H-isoindole-4-carbonyl)amino]-3-(4-propan-2-yloxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[(2-cyclohexyl-3-oxo-1H-isoindole-4-carbonyl)amino]-3-(4-propan-2-yloxyphenyl)propanoate
PubChem CID92661384
Molecular FormulaC29H36N2O5
Molecular Weight492.62 g/mol
Exact Mass492.26
IUPAC Nameethyl (3S)-3-[(2-cyclohexyl-3-oxo-1H-isoindole-4-carbonyl)amino]-3-(4-propan-2-yloxyphenyl)propanoate
SMILESCCOC(=O)C[C@H](NC(=O)c1cccc2c1C(=O)N(C1CCCCC1)C2)c1ccc(OC(C)C)cc1
InChIInChI=1S/C29H36N2O5/c1-4-35-26(32)17-25(20-13-15-23(16-14-20)36-19(2)3)30-28(33)24-12-8-9-21-18-31(29(34)27(21)24)22-10-6-5-7-11-22/h8-9,12-16,19,22,25H,4-7,10-11,17-18H2,1-3H3,(H,30,33)/t25-/m0/s1
InChIKeyWYYZYFDZSRCADW-VWLOTQADSA-N
XLogP5.19
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(2-cyclohexyl-3-oxo-1H-isoindole-4-carbonyl)amino]-3-(4-propan-2-yloxyphenyl)propanoate?
The IUPAC name of ethyl (3S)-3-[(2-cyclohexyl-3-oxo-1H-isoindole-4-carbonyl)amino]-3-(4-propan-2-yloxyphenyl)propanoate (CID 92661384) is ethyl (3S)-3-[(2-cyclohexyl-3-oxo-1H-isoindole-4-carbonyl)amino]-3-(4-propan-2-yloxyphenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-[(2-cyclohexyl-3-oxo-1H-isoindole-4-carbonyl)amino]-3-(4-propan-2-yloxyphenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-[(2-cyclohexyl-3-oxo-1H-isoindole-4-carbonyl)amino]-3-(4-propan-2-yloxyphenyl)propanoate is CCOC(=O)C[C@H](NC(=O)c1cccc2c1C(=O)N(C1CCCCC1)C2)c1ccc(OC(C)C)cc1.
What is the InChIKey of ethyl (3S)-3-[(2-cyclohexyl-3-oxo-1H-isoindole-4-carbonyl)amino]-3-(4-propan-2-yloxyphenyl)propanoate?
The InChIKey is WYYZYFDZSRCADW-VWLOTQADSA-N. The full InChI is InChI=1S/C29H36N2O5/c1-4-35-26(32)17-25(20-13-15-23(16-14-20)36-19(2)3)30-28(33)24-12-8-9-21-18-31(29(34)27(21)24)22-10-6-5-7-11-22/h8-9,12-16,19,22,25H,4-7,10-11,17-18H2,1-3H3,(H,30,33)/t25-/m0/s1.
What are the key properties of ethyl (3S)-3-[(2-cyclohexyl-3-oxo-1H-isoindole-4-carbonyl)amino]-3-(4-propan-2-yloxyphenyl)propanoate?
ethyl (3S)-3-[(2-cyclohexyl-3-oxo-1H-isoindole-4-carbonyl)amino]-3-(4-propan-2-yloxyphenyl)propanoate has a molecular weight of 492.62 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(2-cyclohexyl-3-oxo-1H-isoindole-4-carbonyl)amino]-3-(4-propan-2-yloxyphenyl)propanoate is sourced from PubChem (CID 92661384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).