ethyl 3-[[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]quinoxaline-2-carboxylate

C38H51N5O10S — CID 123916997

IUPACethyl 3-[[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2nc1O[C@@H]1C[C@H]2C(=O)C[C@]3(C(=O)NS(=O)(=O)N(C)C)C[C@H]3/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N2C1
InChIInChI=1S/C38H51N5O10S/c1-7-51-35(47)32-33(40-28-18-14-13-17-27(28)39-32)52-26-20-29-30(44)22-38(36(48)41-54(49,50)42(5)6)21-25(38)16-12-10-8-9-11-15-24(34(46)43(29)23-26)19-31(45)53-37(2,3)4/h12-14,16-18,24-26,29H,7-11,15,19-23H2,1-6H3,(H,41,48)/b16-12-/t24-,25-,26-,29+,38-/m1/s1
InChIKeyRBBVHXMJFLPRHZ-QHEGHEEDSA-N
MW769.92 g/mol
LogP3.91
Rot. Bonds9

About ethyl 3-[[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]quinoxaline-2-carboxylate

ethyl 3-[[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]quinoxaline-2-carboxylate (PubChem CID 123916997) has the molecular formula C38H51N5O10S and a molecular weight of 769.92 g/mol. Its IUPAC name is ethyl 3-[[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]quinoxaline-2-carboxylate
PubChem CID123916997
Molecular FormulaC38H51N5O10S
Molecular Weight769.92 g/mol
Exact Mass769.34
IUPAC Nameethyl 3-[[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2nc1O[C@@H]1C[C@H]2C(=O)C[C@]3(C(=O)NS(=O)(=O)N(C)C)C[C@H]3/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N2C1
InChIInChI=1S/C38H51N5O10S/c1-7-51-35(47)32-33(40-28-18-14-13-17-27(28)39-32)52-26-20-29-30(44)22-38(36(48)41-54(49,50)42(5)6)21-25(38)16-12-10-8-9-11-15-24(34(46)43(29)23-26)19-31(45)53-37(2,3)4/h12-14,16-18,24-26,29H,7-11,15,19-23H2,1-6H3,(H,41,48)/b16-12-/t24-,25-,26-,29+,38-/m1/s1
InChIKeyRBBVHXMJFLPRHZ-QHEGHEEDSA-N
XLogP3.91
TPSA191.47 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.92
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl 3-[[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]quinoxaline-2-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethyl 3-chloroquinoxaline-2-carboxylate
CID 123702079
tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[4-(3-fluoro-5-methylphenyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
CID 58213039
tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
CID 123988847
tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[4-[4-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
CID 161424602
(1S,4R,6R,7Z,14S,18R)-18-(1-tert-butylbenzimidazol-2-yl)oxy-N-(dimethylsulfamoyl)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58213078
tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-[4-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-2-yl]benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
CID 158290876
(1S,4R,6S,7Z,14R,18R)-18-isoquinolin-1-yloxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 160731382
tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
CID 58212844
(1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 160626833
tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-18-(4-bromo-1-propan-2-ylbenzimidazol-2-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
CID 58213127
(1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]-2,15-dioxo-18-phenanthridin-6-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 158340183
tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-phenanthridin-6-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
CID 159964554

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]quinoxaline-2-carboxylate?
The IUPAC name of ethyl 3-[[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]quinoxaline-2-carboxylate (CID 123916997) is ethyl 3-[[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]quinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 3-[[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]quinoxaline-2-carboxylate?
The canonical SMILES for ethyl 3-[[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]quinoxaline-2-carboxylate is CCOC(=O)c1nc2ccccc2nc1O[C@@H]1C[C@H]2C(=O)C[C@]3(C(=O)NS(=O)(=O)N(C)C)C[C@H]3/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N2C1.
What is the InChIKey of ethyl 3-[[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]quinoxaline-2-carboxylate?
The InChIKey is RBBVHXMJFLPRHZ-QHEGHEEDSA-N. The full InChI is InChI=1S/C38H51N5O10S/c1-7-51-35(47)32-33(40-28-18-14-13-17-27(28)39-32)52-26-20-29-30(44)22-38(36(48)41-54(49,50)42(5)6)21-25(38)16-12-10-8-9-11-15-24(34(46)43(29)23-26)19-31(45)53-37(2,3)4/h12-14,16-18,24-26,29H,7-11,15,19-23H2,1-6H3,(H,41,48)/b16-12-/t24-,25-,26-,29+,38-/m1/s1.
What are the key properties of ethyl 3-[[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]quinoxaline-2-carboxylate?
ethyl 3-[[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]quinoxaline-2-carboxylate has a molecular weight of 769.92 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]quinoxaline-2-carboxylate is sourced from PubChem (CID 123916997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).