19-O'-[(1S,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 19-O-ethyl (1S,17S)-17-ethyl-21-oxa-3,13-diazapentacyclo[11.8.0.01,17.02,10.04,9]henicosa-2(10),4,6,8-tetraene-19,19-dicarboxylate

C40H59N3O7S — CID 11828686

IUPAC19-O'-[(1S,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 19-O-ethyl (1S,17S)-17-ethyl-21-oxa-3,13-diazapentacyclo[11.8.0.01,17.02,10.04,9]henicosa-2(10),4,6,8-tetraene-19,19-dicarboxylate
SMILESCCOC(=O)C1(C(=O)O[C@@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N(C(C)C)C(C)C)C3(C)C)CO[C@@]23c4[nH]c5ccccc5c4CCN2CCC[C@@]3(CC)C1
InChIInChI=1S/C40H59N3O7S/c1-9-37-18-13-20-42-21-17-30-29-14-11-12-15-31(29)41-33(30)40(37,42)49-24-38(23-37,34(44)48-10-2)35(45)50-32-22-28-16-19-39(32,36(28,7)8)25-51(46,47)43(26(3)4)27(5)6/h11-12,14-15,26-28,32,41H,9-10,13,16-25H2,1-8H3/t28-,32-,37+,38?,39-,40-/m1/s1
InChIKeySFTAOCVTEZVYTG-IQCPBXKMSA-N
MW725.99 g/mol
LogP6.53
Rot. Bonds10

About 19-O'-[(1S,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 19-O-ethyl (1S,17S)-17-ethyl-21-oxa-3,13-diazapentacyclo[11.8.0.01,17.02,10.04,9]henicosa-2(10),4,6,8-tetraene-19,19-dicarboxylate

19-O'-[(1S,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 19-O-ethyl (1S,17S)-17-ethyl-21-oxa-3,13-diazapentacyclo[11.8.0.01,17.02,10.04,9]henicosa-2(10),4,6,8-tetraene-19,19-dicarboxylate (PubChem CID 11828686) has the molecular formula C40H59N3O7S and a molecular weight of 725.99 g/mol. Its IUPAC name is 19-O'-[(1S,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 19-O-ethyl (1S,17S)-17-ethyl-21-oxa-3,13-diazapentacyclo[11.8.0.01,17.02,10.04,9]henicosa-2(10),4,6,8-tetraene-19,19-dicarboxylate.

Molecular Properties

Compound Name19-O'-[(1S,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 19-O-ethyl (1S,17S)-17-ethyl-21-oxa-3,13-diazapentacyclo[11.8.0.01,17.02,10.04,9]henicosa-2(10),4,6,8-tetraene-19,19-dicarboxylate
PubChem CID11828686
Molecular FormulaC40H59N3O7S
Molecular Weight725.99 g/mol
Exact Mass725.41
IUPAC Name19-O'-[(1S,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 19-O-ethyl (1S,17S)-17-ethyl-21-oxa-3,13-diazapentacyclo[11.8.0.01,17.02,10.04,9]henicosa-2(10),4,6,8-tetraene-19,19-dicarboxylate
SMILESCCOC(=O)C1(C(=O)O[C@@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N(C(C)C)C(C)C)C3(C)C)CO[C@@]23c4[nH]c5ccccc5c4CCN2CCC[C@@]3(CC)C1
InChIInChI=1S/C40H59N3O7S/c1-9-37-18-13-20-42-21-17-30-29-14-11-12-15-31(29)41-33(30)40(37,42)49-24-38(23-37,34(44)48-10-2)35(45)50-32-22-28-16-19-39(32,36(28,7)8)25-51(46,47)43(26(3)4)27(5)6/h11-12,14-15,26-28,32,41H,9-10,13,16-25H2,1-8H3/t28-,32-,37+,38?,39-,40-/m1/s1
InChIKeySFTAOCVTEZVYTG-IQCPBXKMSA-N
XLogP6.53
TPSA118.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.99
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 19-O'-[(1S,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 19-O-ethyl (1S,17S)-17-ethyl-21-oxa-3,13-diazapentacyclo[11.8.0.01,17.02,10.04,9]henicosa-2(10),4,6,8-tetraene-19,19-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl (17S)-17-ethyl-21-oxa-3,13-diazapentacyclo[11.8.0.01,17.02,10.04,9]henicosa-2(10),4,6,8-tetraene-19,19-dicarboxylate
CID 10895704
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-3-phenylpropanoate
CID 11082131
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-[dimethyl(phenyl)silyl]butanoate
CID 10416162
(1S,17S)-17-ethyl-20-pentyl-3,13,20-triazapentacyclo[11.7.0.01,17.02,10.04,9]icosa-2(10),4,6,8-tetraen-19-one
CID 153284553
ethyl spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-carboxylate
CID 143235035
ethyl 2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate
CID 3761803
1-ethyl-12b-methyl-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carbaldehyde
CID 90688689
ethyl (1S)-1-(methylsulfanylmethyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylate
CID 58843650
1-(1-ethyl-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)ethanone
CID 73294070
ethyl 2-[(Z)-2-iodobut-2-enyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate
CID 56649940
ethyl (1S,12bS)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxylate
CID 101256710
methyl 4-(2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-12b-yl)butanoate
CID 614514

Frequently Asked Questions

What is the IUPAC name of 19-O'-[(1S,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 19-O-ethyl (1S,17S)-17-ethyl-21-oxa-3,13-diazapentacyclo[11.8.0.01,17.02,10.04,9]henicosa-2(10),4,6,8-tetraene-19,19-dicarboxylate?
The IUPAC name of 19-O'-[(1S,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 19-O-ethyl (1S,17S)-17-ethyl-21-oxa-3,13-diazapentacyclo[11.8.0.01,17.02,10.04,9]henicosa-2(10),4,6,8-tetraene-19,19-dicarboxylate (CID 11828686) is 19-O'-[(1S,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 19-O-ethyl (1S,17S)-17-ethyl-21-oxa-3,13-diazapentacyclo[11.8.0.01,17.02,10.04,9]henicosa-2(10),4,6,8-tetraene-19,19-dicarboxylate.
What is the SMILES notation for 19-O'-[(1S,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 19-O-ethyl (1S,17S)-17-ethyl-21-oxa-3,13-diazapentacyclo[11.8.0.01,17.02,10.04,9]henicosa-2(10),4,6,8-tetraene-19,19-dicarboxylate?
The canonical SMILES for 19-O'-[(1S,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 19-O-ethyl (1S,17S)-17-ethyl-21-oxa-3,13-diazapentacyclo[11.8.0.01,17.02,10.04,9]henicosa-2(10),4,6,8-tetraene-19,19-dicarboxylate is CCOC(=O)C1(C(=O)O[C@@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N(C(C)C)C(C)C)C3(C)C)CO[C@@]23c4[nH]c5ccccc5c4CCN2CCC[C@@]3(CC)C1.
What is the InChIKey of 19-O'-[(1S,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 19-O-ethyl (1S,17S)-17-ethyl-21-oxa-3,13-diazapentacyclo[11.8.0.01,17.02,10.04,9]henicosa-2(10),4,6,8-tetraene-19,19-dicarboxylate?
The InChIKey is SFTAOCVTEZVYTG-IQCPBXKMSA-N. The full InChI is InChI=1S/C40H59N3O7S/c1-9-37-18-13-20-42-21-17-30-29-14-11-12-15-31(29)41-33(30)40(37,42)49-24-38(23-37,34(44)48-10-2)35(45)50-32-22-28-16-19-39(32,36(28,7)8)25-51(46,47)43(26(3)4)27(5)6/h11-12,14-15,26-28,32,41H,9-10,13,16-25H2,1-8H3/t28-,32-,37+,38?,39-,40-/m1/s1.
What are the key properties of 19-O'-[(1S,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 19-O-ethyl (1S,17S)-17-ethyl-21-oxa-3,13-diazapentacyclo[11.8.0.01,17.02,10.04,9]henicosa-2(10),4,6,8-tetraene-19,19-dicarboxylate?
19-O'-[(1S,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 19-O-ethyl (1S,17S)-17-ethyl-21-oxa-3,13-diazapentacyclo[11.8.0.01,17.02,10.04,9]henicosa-2(10),4,6,8-tetraene-19,19-dicarboxylate has a molecular weight of 725.99 g/mol, XLogP of 6.53, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 19-O'-[(1S,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 19-O-ethyl (1S,17S)-17-ethyl-21-oxa-3,13-diazapentacyclo[11.8.0.01,17.02,10.04,9]henicosa-2(10),4,6,8-tetraene-19,19-dicarboxylate is sourced from PubChem (CID 11828686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).