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

C58H80Cl2N4O13 — CID 158942531

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;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
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.C=CCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)O.COC(=O)[C@@H]1C[C@@]2(CN1)CC(c1cccc(Cl)c1)=NO2
InChIInChI=1S/C29H39ClN2O6.C15H26O4.C14H15ClN2O3/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;1-5-6-7-8-9-10-12(14(17)18)11-13(16)19-15(2,3)4;1-19-13(18)12-7-14(8-16-12)6-11(17-20-14)9-3-2-4-10(15)5-9/h6,11,13-15,21,24H,1,7-10,12,16-19H2,2-5H3;5,12H,1,6-11H2,2-4H3,(H,17,18);2-5,12,16H,6-8H2,1H3/t21-,24+,29-;12-;12-,14+/m110/s1
InChIKeyJKKUWHHVMYGBOR-ZUJXAXFNSA-N
MW1112.20 g/mol
LogP10.76
Rot. Bonds22

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)-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

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 (PubChem CID 158942531) has the molecular formula C58H80Cl2N4O13 and a molecular weight of 1112.20 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;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.

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;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
PubChem CID158942531
Molecular FormulaC58H80Cl2N4O13
Molecular Weight1112.20 g/mol
Exact Mass1110.51
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;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
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.C=CCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)O.COC(=O)[C@@H]1C[C@@]2(CN1)CC(c1cccc(Cl)c1)=NO2
InChIInChI=1S/C29H39ClN2O6.C15H26O4.C14H15ClN2O3/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;1-5-6-7-8-9-10-12(14(17)18)11-13(16)19-15(2,3)4;1-19-13(18)12-7-14(8-16-12)6-11(17-20-14)9-3-2-4-10(15)5-9/h6,11,13-15,21,24H,1,7-10,12,16-19H2,2-5H3;5,12H,1,6-11H2,2-4H3,(H,17,18);2-5,12,16H,6-8H2,1H3/t21-,24+,29-;12-;12-,14+/m110/s1
InChIKeyJKKUWHHVMYGBOR-ZUJXAXFNSA-N
XLogP10.76
TPSA218.02 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001112.20
LogP ≤ 510.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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;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 with MolForge

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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;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?
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;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) 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;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.
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;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?
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;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 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.C=CCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)O.COC(=O)[C@@H]1C[C@@]2(CN1)CC(c1cccc(Cl)c1)=NO2.
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;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?
The InChIKey is JKKUWHHVMYGBOR-ZUJXAXFNSA-N. The full InChI is InChI=1S/C29H39ClN2O6.C15H26O4.C14H15ClN2O3/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;1-5-6-7-8-9-10-12(14(17)18)11-13(16)19-15(2,3)4;1-19-13(18)12-7-14(8-16-12)6-11(17-20-14)9-3-2-4-10(15)5-9/h6,11,13-15,21,24H,1,7-10,12,16-19H2,2-5H3;5,12H,1,6-11H2,2-4H3,(H,17,18);2-5,12,16H,6-8H2,1H3/t21-,24+,29-;12-;12-,14+/m110/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)-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?
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 has a molecular weight of 1112.20 g/mol, XLogP of 10.76, 22 rotatable bonds, 2 hydrogen bond donors, and 15 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;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 is sourced from PubChem (CID 158942531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).