tert-butyl 19-cyclohexyl-15-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-9-carboxylate;bis(carbon dioxide);2-[[2-(3-cyclohexyl-6-methyl-1H-inden-2-yl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl methanesulfonate

C62H77N3O11S — CID 157361659

IUPACtert-butyl 19-cyclohexyl-15-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-9-carboxylate;bis(carbon dioxide);2-[[2-(3-cyclohexyl-6-methyl-1H-inden-2-yl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl methanesulfonate
SMILESCc1ccc2c(C3CCCCC3)c3n(c2c1)CCN(C(=O)OC(C)(C)C)Cc1ccccc1-3.Cc1ccc2c(c1)CC(c1ccccc1CN(CCOS(C)(=O)=O)C(=O)OC(C)(C)C)=C2C1CCCCC1.O=C=O.O=C=O
InChIInChI=1S/C31H41NO5S.C29H36N2O2.2CO2/c1-22-15-16-27-25(19-22)20-28(29(27)23-11-7-6-8-12-23)26-14-10-9-13-24(26)21-32(17-18-36-38(5,34)35)30(33)37-31(2,3)4;1-20-14-15-24-25(18-20)31-17-16-30(28(32)33-29(2,3)4)19-22-12-8-9-13-23(22)27(31)26(24)21-10-6-5-7-11-21;2*2-1-3/h9-10,13-16,19,23H,6-8,11-12,17-18,20-21H2,1-5H3;8-9,12-15,18,21H,5-7,10-11,16-17,19H2,1-4H3;;
InChIKeyBISAFDQPDWYHTI-UHFFFAOYSA-N
MW1072.37 g/mol
LogP13.00
Rot. Bonds9

About tert-butyl 19-cyclohexyl-15-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-9-carboxylate;bis(carbon dioxide);2-[[2-(3-cyclohexyl-6-methyl-1H-inden-2-yl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl methanesulfonate

tert-butyl 19-cyclohexyl-15-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-9-carboxylate;bis(carbon dioxide);2-[[2-(3-cyclohexyl-6-methyl-1H-inden-2-yl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl methanesulfonate (PubChem CID 157361659) has the molecular formula C62H77N3O11S and a molecular weight of 1072.37 g/mol. Its IUPAC name is tert-butyl 19-cyclohexyl-15-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-9-carboxylate;bis(carbon dioxide);2-[[2-(3-cyclohexyl-6-methyl-1H-inden-2-yl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl methanesulfonate.

Molecular Properties

Compound Nametert-butyl 19-cyclohexyl-15-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-9-carboxylate;bis(carbon dioxide);2-[[2-(3-cyclohexyl-6-methyl-1H-inden-2-yl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl methanesulfonate
PubChem CID157361659
Molecular FormulaC62H77N3O11S
Molecular Weight1072.37 g/mol
Exact Mass1071.53
IUPAC Nametert-butyl 19-cyclohexyl-15-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-9-carboxylate;bis(carbon dioxide);2-[[2-(3-cyclohexyl-6-methyl-1H-inden-2-yl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl methanesulfonate
SMILESCc1ccc2c(C3CCCCC3)c3n(c2c1)CCN(C(=O)OC(C)(C)C)Cc1ccccc1-3.Cc1ccc2c(c1)CC(c1ccccc1CN(CCOS(C)(=O)=O)C(=O)OC(C)(C)C)=C2C1CCCCC1.O=C=O.O=C=O
InChIInChI=1S/C31H41NO5S.C29H36N2O2.2CO2/c1-22-15-16-27-25(19-22)20-28(29(27)23-11-7-6-8-12-23)26-14-10-9-13-24(26)21-32(17-18-36-38(5,34)35)30(33)37-31(2,3)4;1-20-14-15-24-25(18-20)31-17-16-30(28(32)33-29(2,3)4)19-22-12-8-9-13-23(22)27(31)26(24)21-10-6-5-7-11-21;2*2-1-3/h9-10,13-16,19,23H,6-8,11-12,17-18,20-21H2,1-5H3;8-9,12-15,18,21H,5-7,10-11,16-17,19H2,1-4H3;;
InChIKeyBISAFDQPDWYHTI-UHFFFAOYSA-N
XLogP13.00
TPSA175.66 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001072.37
LogP ≤ 513.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl 19-cyclohexyl-15-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-9-carboxylate;bis(carbon dioxide);2-[[2-(3-cyclohexyl-6-methyl-1H-inden-2-yl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl methanesulfonate with MolForge

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Related Compounds

9-O-tert-butyl 15-O-methyl 19-cyclohexyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-9,15-dicarboxylate;methyl 3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-[2-(methylsulfonyloxymethyl)phenyl]indole-6-carboxylate
CID 159739041
tert-butyl N-[2-[3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]-6-methylindol-1-yl]ethyl]carbamate;bis(carbon dioxide);[2-[3-cyclohexyl-6-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indol-2-yl]phenyl]methyl methanesulfonate
CID 157255238
carbon dioxide;2-[2-[2-(3-cyclohexyl-6-methyl-1H-inden-2-yl)phenyl]ethoxy]oxane
CID 123777573
tert-butyl 13-cyclohexyl-10-formyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate
CID 143186496
carbon dioxide;2-chloro-N-[2-(3-cyclohexyl-6-methyl-1H-inden-2-yl)phenyl]acetamide
CID 123446442
20-cyclohexyl-9-[2-(dimethylamino)ethyl]-10-oxo-9,13-diazatetracyclo[11.7.0.02,7.014,19]icosa-1(20),2,4,6,14(19),15,17-heptaene-16-carboxylic acid
CID 11540112
tert-butyl 4-[[(10R)-10-[2-chloroethyl(methyl)amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carbonyl]sulfamoyl]piperazine-1-carboxylate
CID 67345394
12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylic acid;methyl 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylate
CID 157061369
3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate
CID 59393893
17-cyclohexyl-5-methyl-8-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylic acid
CID 11635900
tert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate
CID 71744311
tert-butyl 13-cyclohexyl-3-methoxy-6-[4-[methyl-[2-[methyl(sulfamoyl)amino]ethyl]amino]butanoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-6-[4-[methyl-[2-[methyl(sulfamoyl)amino]ethyl]amino]butanoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 160939923

Frequently Asked Questions

What is the IUPAC name of tert-butyl 19-cyclohexyl-15-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-9-carboxylate;bis(carbon dioxide);2-[[2-(3-cyclohexyl-6-methyl-1H-inden-2-yl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl methanesulfonate?
The IUPAC name of tert-butyl 19-cyclohexyl-15-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-9-carboxylate;bis(carbon dioxide);2-[[2-(3-cyclohexyl-6-methyl-1H-inden-2-yl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl methanesulfonate (CID 157361659) is tert-butyl 19-cyclohexyl-15-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-9-carboxylate;bis(carbon dioxide);2-[[2-(3-cyclohexyl-6-methyl-1H-inden-2-yl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl methanesulfonate.
What is the SMILES notation for tert-butyl 19-cyclohexyl-15-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-9-carboxylate;bis(carbon dioxide);2-[[2-(3-cyclohexyl-6-methyl-1H-inden-2-yl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl methanesulfonate?
The canonical SMILES for tert-butyl 19-cyclohexyl-15-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-9-carboxylate;bis(carbon dioxide);2-[[2-(3-cyclohexyl-6-methyl-1H-inden-2-yl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl methanesulfonate is Cc1ccc2c(C3CCCCC3)c3n(c2c1)CCN(C(=O)OC(C)(C)C)Cc1ccccc1-3.Cc1ccc2c(c1)CC(c1ccccc1CN(CCOS(C)(=O)=O)C(=O)OC(C)(C)C)=C2C1CCCCC1.O=C=O.O=C=O.
What is the InChIKey of tert-butyl 19-cyclohexyl-15-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-9-carboxylate;bis(carbon dioxide);2-[[2-(3-cyclohexyl-6-methyl-1H-inden-2-yl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl methanesulfonate?
The InChIKey is BISAFDQPDWYHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO5S.C29H36N2O2.2CO2/c1-22-15-16-27-25(19-22)20-28(29(27)23-11-7-6-8-12-23)26-14-10-9-13-24(26)21-32(17-18-36-38(5,34)35)30(33)37-31(2,3)4;1-20-14-15-24-25(18-20)31-17-16-30(28(32)33-29(2,3)4)19-22-12-8-9-13-23(22)27(31)26(24)21-10-6-5-7-11-21;2*2-1-3/h9-10,13-16,19,23H,6-8,11-12,17-18,20-21H2,1-5H3;8-9,12-15,18,21H,5-7,10-11,16-17,19H2,1-4H3;;.
What are the key properties of tert-butyl 19-cyclohexyl-15-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-9-carboxylate;bis(carbon dioxide);2-[[2-(3-cyclohexyl-6-methyl-1H-inden-2-yl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl methanesulfonate?
tert-butyl 19-cyclohexyl-15-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-9-carboxylate;bis(carbon dioxide);2-[[2-(3-cyclohexyl-6-methyl-1H-inden-2-yl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl methanesulfonate has a molecular weight of 1072.37 g/mol, XLogP of 13.00, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 19-cyclohexyl-15-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-9-carboxylate;bis(carbon dioxide);2-[[2-(3-cyclohexyl-6-methyl-1H-inden-2-yl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl methanesulfonate is sourced from PubChem (CID 157361659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).