methyl (5S,8S)-3-(3-chlorophenyl)-7-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate

C29H39ClN2O6 — CID 58331744

IUPACmethyl (5S,8S)-3-(3-chlorophenyl)-7-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate
SMILESC=CCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@@]2(CC(c3cccc(Cl)c3)=NO2)C[C@H]1C(=O)OC
InChIInChI=1S/C29H39ClN2O6/c1-6-7-8-9-10-12-21(16-25(33)37-28(2,3)4)26(34)32-19-29(18-24(32)27(35)36-5)17-23(31-38-29)20-13-11-14-22(30)15-20/h6,11,13-15,21,24H,1,7-10,12,16-19H2,2-5H3/t21-,24+,29-/m1/s1
InChIKeyIFAQLSXBODEDQP-ATJNGWRESA-N
MW547.09 g/mol
LogP5.46
Rot. Bonds11

About methyl (5S,8S)-3-(3-chlorophenyl)-7-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate

methyl (5S,8S)-3-(3-chlorophenyl)-7-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate (PubChem CID 58331744) has the molecular formula C29H39ClN2O6 and a molecular weight of 547.09 g/mol. Its IUPAC name is methyl (5S,8S)-3-(3-chlorophenyl)-7-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (5S,8S)-3-(3-chlorophenyl)-7-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate
PubChem CID58331744
Molecular FormulaC29H39ClN2O6
Molecular Weight547.09 g/mol
Exact Mass546.25
IUPAC Namemethyl (5S,8S)-3-(3-chlorophenyl)-7-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate
SMILESC=CCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@@]2(CC(c3cccc(Cl)c3)=NO2)C[C@H]1C(=O)OC
InChIInChI=1S/C29H39ClN2O6/c1-6-7-8-9-10-12-21(16-25(33)37-28(2,3)4)26(34)32-19-29(18-24(32)27(35)36-5)17-23(31-38-29)20-13-11-14-22(30)15-20/h6,11,13-15,21,24H,1,7-10,12,16-19H2,2-5H3/t21-,24+,29-/m1/s1
InChIKeyIFAQLSXBODEDQP-ATJNGWRESA-N
XLogP5.46
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.09
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (5S,8S)-3-(3-chlorophenyl)-7-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate with MolForge

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Related Compounds

methyl (5S,8S)-3-(3-chlorophenyl)-7-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate;methyl (5S,8S)-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate;(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoic acid
CID 158942531
methyl (2'S,3S)-9-chloro-5-methyl-1'-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate
CID 161430256
1-O'-tert-butyl 2-O'-methyl (2'S,3R)-9-methoxy-5-methylspiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1',2'-dicarboxylate;methyl (2'S,3R)-9-methoxy-5-methyl-1'-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate;(2S)-2-methylnon-8-enoic acid
CID 158913589
methyl (2S,4S)-4-[(4-bromophenyl)methoxy]-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate
CID 58212702
methyl (2S,4R)-4-methoxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylate
CID 59386564
methyl (2S,4R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-(4-phenylphenyl)-4-prop-2-enylsulfanylpyrrolidine-2-carboxylate
CID 59269826
methyl (2S,4R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dec-9-enoyl]-4-(4-phenylphenyl)-4-prop-2-enylsulfanylpyrrolidine-2-carboxylate
CID 67443581
methyl (2'S,3S)-9-fluoro-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate
CID 90059941
(5S,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 58332022
tert-butyl (3R)-3-[(2S)-2-[[(2R)-1-amino-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidine-1-carbonyl]dec-9-enoate
CID 144711413
N-[(2S)-1-[(8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-4-ethylsulfanyl-1-oxobutan-2-yl]acetamide
CID 58331633
(3R)-1-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-6-(2,5-dimethoxyphenyl)-3-propylhexane-1,4,5-trione
CID 58331954

Frequently Asked Questions

What is the IUPAC name of methyl (5S,8S)-3-(3-chlorophenyl)-7-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate?
The IUPAC name of methyl (5S,8S)-3-(3-chlorophenyl)-7-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate (CID 58331744) is methyl (5S,8S)-3-(3-chlorophenyl)-7-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate.
What is the SMILES notation for methyl (5S,8S)-3-(3-chlorophenyl)-7-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate?
The canonical SMILES for methyl (5S,8S)-3-(3-chlorophenyl)-7-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate is C=CCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@@]2(CC(c3cccc(Cl)c3)=NO2)C[C@H]1C(=O)OC.
What is the InChIKey of methyl (5S,8S)-3-(3-chlorophenyl)-7-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate?
The InChIKey is IFAQLSXBODEDQP-ATJNGWRESA-N. The full InChI is InChI=1S/C29H39ClN2O6/c1-6-7-8-9-10-12-21(16-25(33)37-28(2,3)4)26(34)32-19-29(18-24(32)27(35)36-5)17-23(31-38-29)20-13-11-14-22(30)15-20/h6,11,13-15,21,24H,1,7-10,12,16-19H2,2-5H3/t21-,24+,29-/m1/s1.
What are the key properties of methyl (5S,8S)-3-(3-chlorophenyl)-7-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate?
methyl (5S,8S)-3-(3-chlorophenyl)-7-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate has a molecular weight of 547.09 g/mol, XLogP of 5.46, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,8S)-3-(3-chlorophenyl)-7-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate is sourced from PubChem (CID 58331744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).