methyl 19-cyclohexyl-5-methoxy-15-[[methyl(prop-2-enyl)sulfamoyl]carbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate

C32H37N3O6S — CID 58244868

IUPACmethyl 19-cyclohexyl-5-methoxy-15-[[methyl(prop-2-enyl)sulfamoyl]carbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate
SMILESC=CCN(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC1(C(=O)OC)CC1c1cc(OC)ccc1-3
InChIInChI=1S/C32H37N3O6S/c1-5-15-34(2)42(38,39)33-30(36)21-11-13-24-27(16-21)35-19-32(31(37)41-4)18-26(32)25-17-22(40-3)12-14-23(25)29(35)28(24)20-9-7-6-8-10-20/h5,11-14,16-17,20,26H,1,6-10,15,18-19H2,2-4H3,(H,33,36)
InChIKeyUXLIOGDZGPZQKG-UHFFFAOYSA-N
MW591.73 g/mol
LogP5.12
Rot. Bonds8

About methyl 19-cyclohexyl-5-methoxy-15-[[methyl(prop-2-enyl)sulfamoyl]carbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate

methyl 19-cyclohexyl-5-methoxy-15-[[methyl(prop-2-enyl)sulfamoyl]carbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate (PubChem CID 58244868) has the molecular formula C32H37N3O6S and a molecular weight of 591.73 g/mol. Its IUPAC name is methyl 19-cyclohexyl-5-methoxy-15-[[methyl(prop-2-enyl)sulfamoyl]carbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate.

Molecular Properties

Compound Namemethyl 19-cyclohexyl-5-methoxy-15-[[methyl(prop-2-enyl)sulfamoyl]carbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate
PubChem CID58244868
Molecular FormulaC32H37N3O6S
Molecular Weight591.73 g/mol
Exact Mass591.24
IUPAC Namemethyl 19-cyclohexyl-5-methoxy-15-[[methyl(prop-2-enyl)sulfamoyl]carbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate
SMILESC=CCN(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC1(C(=O)OC)CC1c1cc(OC)ccc1-3
InChIInChI=1S/C32H37N3O6S/c1-5-15-34(2)42(38,39)33-30(36)21-11-13-24-27(16-21)35-19-32(31(37)41-4)18-26(32)25-17-22(40-3)12-14-23(25)29(35)28(24)20-9-7-6-8-10-20/h5,11-14,16-17,20,26H,1,6-10,15,18-19H2,2-4H3,(H,33,36)
InChIKeyUXLIOGDZGPZQKG-UHFFFAOYSA-N
XLogP5.12
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.73
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 19-cyclohexyl-5-methoxy-15-[[methyl(prop-2-enyl)sulfamoyl]carbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate with MolForge

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Related Compounds

(8S,10R)-19-cyclohexyl-10-(2,5-diethylpyrrolidine-1-carbonyl)-N-(dimethylsulfamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
CID 126513472
19-cyclohexyl-10-(C,N-dimethylcarbonimidoyl)-N-(dimethylsulfamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
CID 145476121
dimethyl (8S,10R)-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,15-dicarboxylate
CID 24739416
(8R,10S)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[(1S,5R)-3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
CID 59837564
methyl 19-cyclohexyl-5-methoxy-15-[[methyl(propan-2-yl)amino]sulfanylcarbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate
CID 143584699
ethyl (8S,10R)-19-cyclohexyl-5-methoxy-15-(prop-1-en-2-ylsulfonylcarbamoyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate
CID 59452553
10-(4-acetyl-1,4-diazepane-1-carbonyl)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
CID 25015603
19-cyclohexyl-10-[3-(dimethylcarbamoyl)-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
CID 75276945
19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(5-methyl-2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
CID 57404066
19-cyclohexyl-10-[2-(dimethylamino)-5-azatricyclo[4.2.0.01,4]octane-5-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
CID 145476143
19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
CID 58558464
19-cyclohexyl-15-N-(dimethylsulfamoyl)-5-methoxy-10-N-methyl-10-N-[(1-methylpiperidin-2-yl)methyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,15-dicarboxamide
CID 25015459

Frequently Asked Questions

What is the IUPAC name of methyl 19-cyclohexyl-5-methoxy-15-[[methyl(prop-2-enyl)sulfamoyl]carbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate?
The IUPAC name of methyl 19-cyclohexyl-5-methoxy-15-[[methyl(prop-2-enyl)sulfamoyl]carbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate (CID 58244868) is methyl 19-cyclohexyl-5-methoxy-15-[[methyl(prop-2-enyl)sulfamoyl]carbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate.
What is the SMILES notation for methyl 19-cyclohexyl-5-methoxy-15-[[methyl(prop-2-enyl)sulfamoyl]carbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate?
The canonical SMILES for methyl 19-cyclohexyl-5-methoxy-15-[[methyl(prop-2-enyl)sulfamoyl]carbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate is C=CCN(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC1(C(=O)OC)CC1c1cc(OC)ccc1-3.
What is the InChIKey of methyl 19-cyclohexyl-5-methoxy-15-[[methyl(prop-2-enyl)sulfamoyl]carbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate?
The InChIKey is UXLIOGDZGPZQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O6S/c1-5-15-34(2)42(38,39)33-30(36)21-11-13-24-27(16-21)35-19-32(31(37)41-4)18-26(32)25-17-22(40-3)12-14-23(25)29(35)28(24)20-9-7-6-8-10-20/h5,11-14,16-17,20,26H,1,6-10,15,18-19H2,2-4H3,(H,33,36).
What are the key properties of methyl 19-cyclohexyl-5-methoxy-15-[[methyl(prop-2-enyl)sulfamoyl]carbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate?
methyl 19-cyclohexyl-5-methoxy-15-[[methyl(prop-2-enyl)sulfamoyl]carbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate has a molecular weight of 591.73 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 19-cyclohexyl-5-methoxy-15-[[methyl(prop-2-enyl)sulfamoyl]carbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate is sourced from PubChem (CID 58244868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).