ethyl 4-[4-cyano-2-[[(2R,3S)-4-ethyl-5-[(Z)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-1-enyl]-6-oxaspiro[2.5]oct-4-ene-2-carbonyl]amino]phenyl]butanoate

C29H34N4O5 — CID 166828384

IUPACethyl 4-[4-cyano-2-[[(2R,3S)-4-ethyl-5-[(Z)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-1-enyl]-6-oxaspiro[2.5]oct-4-ene-2-carbonyl]amino]phenyl]butanoate
SMILESCCOC(=O)CCCc1ccc(C#N)cc1NC(=O)[C@@H]1C[C@]12CCOC(/C=C\Cc1nc(C)no1)=C2CC
InChIInChI=1S/C29H34N4O5/c1-4-22-25(9-7-10-26-31-19(3)33-38-26)37-15-14-29(22)17-23(29)28(35)32-24-16-20(18-30)12-13-21(24)8-6-11-27(34)36-5-2/h7,9,12-13,16,23H,4-6,8,10-11,14-15,17H2,1-3H3,(H,32,35)/b9-7-/t23-,29-/m0/s1
InChIKeyXAFBMXJLKPWAFH-VMKZCENWSA-N
MW518.61 g/mol
LogP4.96
Rot. Bonds11

About ethyl 4-[4-cyano-2-[[(2R,3S)-4-ethyl-5-[(Z)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-1-enyl]-6-oxaspiro[2.5]oct-4-ene-2-carbonyl]amino]phenyl]butanoate

ethyl 4-[4-cyano-2-[[(2R,3S)-4-ethyl-5-[(Z)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-1-enyl]-6-oxaspiro[2.5]oct-4-ene-2-carbonyl]amino]phenyl]butanoate (PubChem CID 166828384) has the molecular formula C29H34N4O5 and a molecular weight of 518.61 g/mol. Its IUPAC name is ethyl 4-[4-cyano-2-[[(2R,3S)-4-ethyl-5-[(Z)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-1-enyl]-6-oxaspiro[2.5]oct-4-ene-2-carbonyl]amino]phenyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-cyano-2-[[(2R,3S)-4-ethyl-5-[(Z)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-1-enyl]-6-oxaspiro[2.5]oct-4-ene-2-carbonyl]amino]phenyl]butanoate
PubChem CID166828384
Molecular FormulaC29H34N4O5
Molecular Weight518.61 g/mol
Exact Mass518.25
IUPAC Nameethyl 4-[4-cyano-2-[[(2R,3S)-4-ethyl-5-[(Z)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-1-enyl]-6-oxaspiro[2.5]oct-4-ene-2-carbonyl]amino]phenyl]butanoate
SMILESCCOC(=O)CCCc1ccc(C#N)cc1NC(=O)[C@@H]1C[C@]12CCOC(/C=C\Cc1nc(C)no1)=C2CC
InChIInChI=1S/C29H34N4O5/c1-4-22-25(9-7-10-26-31-19(3)33-38-26)37-15-14-29(22)17-23(29)28(35)32-24-16-20(18-30)12-13-21(24)8-6-11-27(34)36-5-2/h7,9,12-13,16,23H,4-6,8,10-11,14-15,17H2,1-3H3,(H,32,35)/b9-7-/t23-,29-/m0/s1
InChIKeyXAFBMXJLKPWAFH-VMKZCENWSA-N
XLogP4.96
TPSA127.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[4-cyano-2-[[(2R,3S)-4-ethyl-5-[(Z)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-1-enyl]-6-oxaspiro[2.5]oct-4-ene-2-carbonyl]amino]phenyl]butanoate with MolForge

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Related Compounds

4-[4-cyano-2-[[(1'R,4S)-6-[ethylamino(hydroxy)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
CID 146303170
4-[2-[[(1'R)-6-(tert-butylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid
CID 149176521
ethyl 4-[4-cyano-2-[[(1'R,4S)-6-(5-methyl-1,3,4-oxadiazol-2-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-yl]methylamino]phenyl]butanoate
CID 138630548
4-[4-cyano-2-[[(1'R,4S)-6-(1H-pyrazol-5-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
CID 121481583
4-[4-cyano-2-[[(1'R,4S)-5-methyl-6-(1H-pyrazol-5-yl)spiro[2,3,5,6-tetrahydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
CID 138630656
(2'R,3R,3'S)-2'-[[5-cyano-2-(4-ethoxy-4-oxobutyl)phenyl]carbamoyl]-3'-methylspiro[1,2-dihydroindene-3,1'-cyclopropane]-5-carboxylic acid
CID 138630617
4-[4-cyano-2-[[(1'R,3S)-5-(methylcarbamoyl)spiro[2H-1-benzofuran-3,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
CID 121481488
4-[4-cyano-2-[[(1'R,4S)-6-(2-oxoazetidin-1-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
CID 138606959
ethyl 4-[4-isocyano-2-[[(1'R,4S)-7-phenylmethoxyspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoate
CID 140829270
4-[4-cyano-2-[[6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
CID 138630608
4-[4-cyano-2-[[(1'R,4S)-6-(cyclobutylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
CID 121481507
4-[2-[[(1'R,4S)-6-[(1-tert-butylpyrazol-4-yl)carbamoyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid
CID 121481540

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-cyano-2-[[(2R,3S)-4-ethyl-5-[(Z)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-1-enyl]-6-oxaspiro[2.5]oct-4-ene-2-carbonyl]amino]phenyl]butanoate?
The IUPAC name of ethyl 4-[4-cyano-2-[[(2R,3S)-4-ethyl-5-[(Z)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-1-enyl]-6-oxaspiro[2.5]oct-4-ene-2-carbonyl]amino]phenyl]butanoate (CID 166828384) is ethyl 4-[4-cyano-2-[[(2R,3S)-4-ethyl-5-[(Z)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-1-enyl]-6-oxaspiro[2.5]oct-4-ene-2-carbonyl]amino]phenyl]butanoate.
What is the SMILES notation for ethyl 4-[4-cyano-2-[[(2R,3S)-4-ethyl-5-[(Z)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-1-enyl]-6-oxaspiro[2.5]oct-4-ene-2-carbonyl]amino]phenyl]butanoate?
The canonical SMILES for ethyl 4-[4-cyano-2-[[(2R,3S)-4-ethyl-5-[(Z)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-1-enyl]-6-oxaspiro[2.5]oct-4-ene-2-carbonyl]amino]phenyl]butanoate is CCOC(=O)CCCc1ccc(C#N)cc1NC(=O)[C@@H]1C[C@]12CCOC(/C=C\Cc1nc(C)no1)=C2CC.
What is the InChIKey of ethyl 4-[4-cyano-2-[[(2R,3S)-4-ethyl-5-[(Z)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-1-enyl]-6-oxaspiro[2.5]oct-4-ene-2-carbonyl]amino]phenyl]butanoate?
The InChIKey is XAFBMXJLKPWAFH-VMKZCENWSA-N. The full InChI is InChI=1S/C29H34N4O5/c1-4-22-25(9-7-10-26-31-19(3)33-38-26)37-15-14-29(22)17-23(29)28(35)32-24-16-20(18-30)12-13-21(24)8-6-11-27(34)36-5-2/h7,9,12-13,16,23H,4-6,8,10-11,14-15,17H2,1-3H3,(H,32,35)/b9-7-/t23-,29-/m0/s1.
What are the key properties of ethyl 4-[4-cyano-2-[[(2R,3S)-4-ethyl-5-[(Z)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-1-enyl]-6-oxaspiro[2.5]oct-4-ene-2-carbonyl]amino]phenyl]butanoate?
ethyl 4-[4-cyano-2-[[(2R,3S)-4-ethyl-5-[(Z)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-1-enyl]-6-oxaspiro[2.5]oct-4-ene-2-carbonyl]amino]phenyl]butanoate has a molecular weight of 518.61 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-cyano-2-[[(2R,3S)-4-ethyl-5-[(Z)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-1-enyl]-6-oxaspiro[2.5]oct-4-ene-2-carbonyl]amino]phenyl]butanoate is sourced from PubChem (CID 166828384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).