(10S)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-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;N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-[(1R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-19-phenyl-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;ethane;molecular hydrogen

C73H92N10O10S2 — CID 145475664

IUPAC(10S)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-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;N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-[(1R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-19-phenyl-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;ethane;molecular hydrogen
SMILESCC.COc1ccc2c(c1)C1C(C)C1(C(=O)N1CC3C[C@@H]1CN3C)Cn1c-2c(-c2ccccc2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.COc1ccc2c(c1)C1C[C@@]1(C(=O)N1CC3CC1CN3C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.[H][H].[H][H]
InChIInChI=1S/C36H39N5O5S.C35H43N5O5S.C2H6.2H2/c1-21-32-29-17-26(46-5)12-14-27(29)33-31(22-9-7-6-8-10-22)28-13-11-23(34(42)37-47(44,45)38(2)3)15-30(28)41(33)20-36(21,32)35(43)40-19-24-16-25(40)18-39(24)4;1-37(2)46(43,44)36-33(41)22-10-12-27-30(14-22)40-20-35(34(42)39-19-23-15-24(39)18-38(23)3)17-29(35)28-16-25(45-4)11-13-26(28)32(40)31(27)21-8-6-5-7-9-21;1-2;;/h6-15,17,21,24-25,32H,16,18-20H2,1-5H3,(H,37,42);10-14,16,21,23-24,29H,5-9,15,17-20H2,1-4H3,(H,36,41);1-2H3;2*1H/t21?,24?,25-,32?,36?;23?,24?,29?,35-;;;/m11.../s1
InChIKeyLOVNKRYXKCNSJO-CYNPTBAXSA-N
MW1333.73 g/mol
LogP9.99
Rot. Bonds12

About (10S)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-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;N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-[(1R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-19-phenyl-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;ethane;molecular hydrogen

(10S)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-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;N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-[(1R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-19-phenyl-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;ethane;molecular hydrogen (PubChem CID 145475664) has the molecular formula C73H92N10O10S2 and a molecular weight of 1333.73 g/mol. Its IUPAC name is (10S)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-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;N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-[(1R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-19-phenyl-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;ethane;molecular hydrogen.

Molecular Properties

Compound Name(10S)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-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;N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-[(1R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-19-phenyl-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;ethane;molecular hydrogen
PubChem CID145475664
Molecular FormulaC73H92N10O10S2
Molecular Weight1333.73 g/mol
Exact Mass1332.64
IUPAC Name(10S)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-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;N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-[(1R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-19-phenyl-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;ethane;molecular hydrogen
SMILESCC.COc1ccc2c(c1)C1C(C)C1(C(=O)N1CC3C[C@@H]1CN3C)Cn1c-2c(-c2ccccc2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.COc1ccc2c(c1)C1C[C@@]1(C(=O)N1CC3CC1CN3C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.[H][H].[H][H]
InChIInChI=1S/C36H39N5O5S.C35H43N5O5S.C2H6.2H2/c1-21-32-29-17-26(46-5)12-14-27(29)33-31(22-9-7-6-8-10-22)28-13-11-23(34(42)37-47(44,45)38(2)3)15-30(28)41(33)20-36(21,32)35(43)40-19-24-16-25(40)18-39(24)4;1-37(2)46(43,44)36-33(41)22-10-12-27-30(14-22)40-20-35(34(42)39-19-23-15-24(39)18-38(23)3)17-29(35)28-16-25(45-4)11-13-26(28)32(40)31(27)21-8-6-5-7-9-21;1-2;;/h6-15,17,21,24-25,32H,16,18-20H2,1-5H3,(H,37,42);10-14,16,21,23-24,29H,5-9,15,17-20H2,1-4H3,(H,36,41);1-2H3;2*1H/t21?,24?,25-,32?,36?;23?,24?,29?,35-;;;/m11.../s1
InChIKeyLOVNKRYXKCNSJO-CYNPTBAXSA-N
XLogP9.99
TPSA208.38 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001333.73
LogP ≤ 59.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze (10S)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-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;N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-[(1R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-19-phenyl-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;ethane;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-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;N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-[(1R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-19-phenyl-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;ethane;molecular hydrogen?
The IUPAC name of (10S)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-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;N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-[(1R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-19-phenyl-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;ethane;molecular hydrogen (CID 145475664) is (10S)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-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;N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-[(1R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-19-phenyl-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;ethane;molecular hydrogen.
What is the SMILES notation for (10S)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-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;N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-[(1R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-19-phenyl-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;ethane;molecular hydrogen?
The canonical SMILES for (10S)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-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;N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-[(1R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-19-phenyl-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;ethane;molecular hydrogen is CC.COc1ccc2c(c1)C1C(C)C1(C(=O)N1CC3C[C@@H]1CN3C)Cn1c-2c(-c2ccccc2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.COc1ccc2c(c1)C1C[C@@]1(C(=O)N1CC3CC1CN3C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.[H][H].[H][H].
What is the InChIKey of (10S)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-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;N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-[(1R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-19-phenyl-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;ethane;molecular hydrogen?
The InChIKey is LOVNKRYXKCNSJO-CYNPTBAXSA-N. The full InChI is InChI=1S/C36H39N5O5S.C35H43N5O5S.C2H6.2H2/c1-21-32-29-17-26(46-5)12-14-27(29)33-31(22-9-7-6-8-10-22)28-13-11-23(34(42)37-47(44,45)38(2)3)15-30(28)41(33)20-36(21,32)35(43)40-19-24-16-25(40)18-39(24)4;1-37(2)46(43,44)36-33(41)22-10-12-27-30(14-22)40-20-35(34(42)39-19-23-15-24(39)18-38(23)3)17-29(35)28-16-25(45-4)11-13-26(28)32(40)31(27)21-8-6-5-7-9-21;1-2;;/h6-15,17,21,24-25,32H,16,18-20H2,1-5H3,(H,37,42);10-14,16,21,23-24,29H,5-9,15,17-20H2,1-4H3,(H,36,41);1-2H3;2*1H/t21?,24?,25-,32?,36?;23?,24?,29?,35-;;;/m11.../s1.
What are the key properties of (10S)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-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;N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-[(1R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-19-phenyl-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;ethane;molecular hydrogen?
(10S)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-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;N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-[(1R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-19-phenyl-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;ethane;molecular hydrogen has a molecular weight of 1333.73 g/mol, XLogP of 9.99, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-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;N-(dimethylsulfamoyl)-5-methoxy-9-methyl-10-[(1R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-19-phenyl-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;ethane;molecular hydrogen is sourced from PubChem (CID 145475664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).