(9R,11R)-20-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-11-[(1R,5S)-7-(pyrrolidine-1-carbonyl)-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide

C43H56N6O6S — CID 86579106

IUPAC(9R,11R)-20-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-11-[(1R,5S)-7-(pyrrolidine-1-carbonyl)-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide
SMILESCOc1ccc2c(c1)C[C@@H]1C[C@]1(C(=O)N1C[C@@H]3CC[C@@H](CN(C(=O)N4CCCC4)C3)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIInChI=1S/C43H56N6O6S/c1-45(2)56(53,54)44-40(50)31-13-15-36-37(21-31)49-27-43(41(51)47-23-28-11-12-29(24-47)26-48(25-28)42(52)46-17-7-8-18-46)22-33(43)19-32-20-34(55-3)14-16-35(32)39(49)38(36)30-9-5-4-6-10-30/h13-16,20-21,28-30,33H,4-12,17-19,22-27H2,1-3H3,(H,44,50)/t28-,29+,33-,43+/m1/s1
InChIKeyANNCZFIMANDGBB-JUIUGVERSA-N
MW785.02 g/mol
LogP5.85
Rot. Bonds6

About (9R,11R)-20-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-11-[(1R,5S)-7-(pyrrolidine-1-carbonyl)-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide

(9R,11R)-20-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-11-[(1R,5S)-7-(pyrrolidine-1-carbonyl)-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide (PubChem CID 86579106) has the molecular formula C43H56N6O6S and a molecular weight of 785.02 g/mol. Its IUPAC name is (9R,11R)-20-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-11-[(1R,5S)-7-(pyrrolidine-1-carbonyl)-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide.

Molecular Properties

Compound Name(9R,11R)-20-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-11-[(1R,5S)-7-(pyrrolidine-1-carbonyl)-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide
PubChem CID86579106
Molecular FormulaC43H56N6O6S
Molecular Weight785.02 g/mol
Exact Mass784.40
IUPAC Name(9R,11R)-20-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-11-[(1R,5S)-7-(pyrrolidine-1-carbonyl)-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide
SMILESCOc1ccc2c(c1)C[C@@H]1C[C@]1(C(=O)N1C[C@@H]3CC[C@@H](CN(C(=O)N4CCCC4)C3)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIInChI=1S/C43H56N6O6S/c1-45(2)56(53,54)44-40(50)31-13-15-36-37(21-31)49-27-43(41(51)47-23-28-11-12-29(24-47)26-48(25-28)42(52)46-17-7-8-18-46)22-33(43)19-32-20-34(55-3)14-16-35(32)39(49)38(36)30-9-5-4-6-10-30/h13-16,20-21,28-30,33H,4-12,17-19,22-27H2,1-3H3,(H,44,50)/t28-,29+,33-,43+/m1/s1
InChIKeyANNCZFIMANDGBB-JUIUGVERSA-N
XLogP5.85
TPSA124.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.02
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9R,11R)-20-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-11-[(1R,5S)-7-(pyrrolidine-1-carbonyl)-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide with MolForge

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Related Compounds

(9R,11R)-20-cyclohexyl-5-methoxy-11-[(1S,5R)-7-methyl-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-N-propan-2-ylsulfonyl-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide
CID 86578883
(9R,11R)-20-cyclohexyl-11-[(1S,5R)-7-(3-cyclohexylpropyl)-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-5-methoxy-N-propan-2-ylsulfonyl-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide
CID 86578922
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-N-(dimethylsulfamoyl)-5-methoxy-10-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]-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 25019679
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
(8S,10R)-10-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-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 71065623
13-cyclohexyl-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-N-(dimethylsulfamoyl)-6-fluoro-3-methoxy-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxamide
CID 24769654
(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
(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
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
10-(8-acetyl-6-methyl-3,6,8-triazabicyclo[3.2.1]octane-3-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 71064525
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

Frequently Asked Questions

What is the IUPAC name of (9R,11R)-20-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-11-[(1R,5S)-7-(pyrrolidine-1-carbonyl)-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide?
The IUPAC name of (9R,11R)-20-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-11-[(1R,5S)-7-(pyrrolidine-1-carbonyl)-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide (CID 86579106) is (9R,11R)-20-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-11-[(1R,5S)-7-(pyrrolidine-1-carbonyl)-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide.
What is the SMILES notation for (9R,11R)-20-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-11-[(1R,5S)-7-(pyrrolidine-1-carbonyl)-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide?
The canonical SMILES for (9R,11R)-20-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-11-[(1R,5S)-7-(pyrrolidine-1-carbonyl)-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide is COc1ccc2c(c1)C[C@@H]1C[C@]1(C(=O)N1C[C@@H]3CC[C@@H](CN(C(=O)N4CCCC4)C3)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.
What is the InChIKey of (9R,11R)-20-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-11-[(1R,5S)-7-(pyrrolidine-1-carbonyl)-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide?
The InChIKey is ANNCZFIMANDGBB-JUIUGVERSA-N. The full InChI is InChI=1S/C43H56N6O6S/c1-45(2)56(53,54)44-40(50)31-13-15-36-37(21-31)49-27-43(41(51)47-23-28-11-12-29(24-47)26-48(25-28)42(52)46-17-7-8-18-46)22-33(43)19-32-20-34(55-3)14-16-35(32)39(49)38(36)30-9-5-4-6-10-30/h13-16,20-21,28-30,33H,4-12,17-19,22-27H2,1-3H3,(H,44,50)/t28-,29+,33-,43+/m1/s1.
What are the key properties of (9R,11R)-20-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-11-[(1R,5S)-7-(pyrrolidine-1-carbonyl)-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide?
(9R,11R)-20-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-11-[(1R,5S)-7-(pyrrolidine-1-carbonyl)-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide has a molecular weight of 785.02 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,11R)-20-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-11-[(1R,5S)-7-(pyrrolidine-1-carbonyl)-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide is sourced from PubChem (CID 86579106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).