(8S,10R)-10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-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;10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carbonyl)-19-cyclohexyl-5-methoxy-N-(2-methylpropylsulfonyl)-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;10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carbonyl)-19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-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

C117H148N16O18S3 — CID 158635029

About (8S,10R)-10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-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;10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carbonyl)-19-cyclohexyl-5-methoxy-N-(2-methylpropylsulfonyl)-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;10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carbonyl)-19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-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

(8S,10R)-10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-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;10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carbonyl)-19-cyclohexyl-5-methoxy-N-(2-methylpropylsulfonyl)-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;10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carbonyl)-19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-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 (PubChem CID 158635029) has the molecular formula C117H148N16O18S3 and a molecular weight of 2162.77 g/mol. Its IUPAC name is (8S,10R)-10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-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;10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carbonyl)-19-cyclohexyl-5-methoxy-N-(2-methylpropylsulfonyl)-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;10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carbonyl)-19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-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.

Molecular Properties

• Compound Name: (8S,10R)-10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-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;10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carbonyl)-19-cyclohexyl-5-methoxy-N-(2-methylpropylsulfonyl)-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;10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carbonyl)-19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-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
• PubChem CID: 158635029
• Molecular Formula: C117H148N16O18S3
• Molecular Weight: 2162.77 g/mol
• Exact Mass: 2161.03
• IUPAC Name: (8S,10R)-10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-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;10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carbonyl)-19-cyclohexyl-5-methoxy-N-(2-methylpropylsulfonyl)-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;10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carbonyl)-19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-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
• SMILES: COc1ccc2c(c1)C1CC1(C(=O)N1C3CN(C)CC1CN(C(C)=O)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21.COc1ccc2c(c1)C1CC1(C(=O)N1C3CN(C)CC1CN(C(C)=O)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)CC(C)C)cc21.COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1C3CN(C)CC1CN(C(C)=O)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
• InChI: InChI=1S/C40H51N5O6S.C39H49N5O6S.C38H48N6O6S/c1-24(2)22-52(49,50)41-38(47)27-11-13-32-35(15-27)44-23-40(39(48)45-28-18-42(4)19-29(45)21-43(20-28)25(3)46)17-34(40)33-16-30(51-5)12-14-31(33)37(44)36(32)26-9-7-6-8-10-26;1-23(2)51(48,49)40-37(46)26-11-13-31-34(15-26)43-22-39(38(47)44-27-18-41(4)19-28(44)21-42(20-27)24(3)45)17-33(39)32-16-29(50-5)12-14-30(32)36(43)35(31)25-9-7-6-8-10-25;1-23(45)42-20-26-18-41(4)19-27(21-42)44(26)37(47)38-17-32(38)31-16-28(50-5)12-14-29(31)35-34(24-9-7-6-8-10-24)30-13-11-25(15-33(30)43(35)22-38)36(46)39-51(48,49)40(2)3/h11-16,24,26,28-29,34H,6-10,17-23H2,1-5H3,(H,41,47);11-16,23,25,27-28,33H,6-10,17-22H2,1-5H3,(H,40,46);11-16,24,26-27,32H,6-10,17-22H2,1-5H3,(H,39,46)/t;;26?,27?,32-,38-/m..0/s1
• InChIKey: HZQYKGVFTVJRLS-WEYAGAMFSA-N
• XLogP: 13.40
• TPSA: 367.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2162.77
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (8S,10R)-10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-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;10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carbonyl)-19-cyclohexyl-5-methoxy-N-(2-methylpropylsulfonyl)-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;10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carbonyl)-19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-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?

The IUPAC name of (8S,10R)-10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-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;10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carbonyl)-19-cyclohexyl-5-methoxy-N-(2-methylpropylsulfonyl)-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;10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carbonyl)-19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-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 158635029) is (8S,10R)-10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-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;10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carbonyl)-19-cyclohexyl-5-methoxy-N-(2-methylpropylsulfonyl)-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;10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carbonyl)-19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-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.

What is the SMILES notation for (8S,10R)-10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-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;10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carbonyl)-19-cyclohexyl-5-methoxy-N-(2-methylpropylsulfonyl)-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;10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carbonyl)-19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-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?

The canonical SMILES for (8S,10R)-10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-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;10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carbonyl)-19-cyclohexyl-5-methoxy-N-(2-methylpropylsulfonyl)-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;10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carbonyl)-19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-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 is COc1ccc2c(c1)C1CC1(C(=O)N1C3CN(C)CC1CN(C(C)=O)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21.COc1ccc2c(c1)C1CC1(C(=O)N1C3CN(C)CC1CN(C(C)=O)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)CC(C)C)cc21.COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1C3CN(C)CC1CN(C(C)=O)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.

What is the InChIKey of (8S,10R)-10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-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;10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carbonyl)-19-cyclohexyl-5-methoxy-N-(2-methylpropylsulfonyl)-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;10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carbonyl)-19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-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?

The InChIKey is HZQYKGVFTVJRLS-WEYAGAMFSA-N. The full InChI is InChI=1S/C40H51N5O6S.C39H49N5O6S.C38H48N6O6S/c1-24(2)22-52(49,50)41-38(47)27-11-13-32-35(15-27)44-23-40(39(48)45-28-18-42(4)19-29(45)21-43(20-28)25(3)46)17-34(40)33-16-30(51-5)12-14-31(33)37(44)36(32)26-9-7-6-8-10-26;1-23(2)51(48,49)40-37(46)26-11-13-31-34(15-26)43-22-39(38(47)44-27-18-41(4)19-28(44)21-42(20-27)24(3)45)17-33(39)32-16-29(50-5)12-14-30(32)36(43)35(31)25-9-7-6-8-10-25;1-23(45)42-20-26-18-41(4)19-27(21-42)44(26)37(47)38-17-32(38)31-16-28(50-5)12-14-29(31)35-34(24-9-7-6-8-10-24)30-13-11-25(15-33(30)43(35)22-38)36(46)39-51(48,49)40(2)3/h11-16,24,26,28-29,34H,6-10,17-23H2,1-5H3,(H,41,47);11-16,23,25,27-28,33H,6-10,17-22H2,1-5H3,(H,40,46);11-16,24,26-27,32H,6-10,17-22H2,1-5H3,(H,39,46)/t;;26?,27?,32-,38-/m..0/s1.

What are the key properties of (8S,10R)-10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-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;10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carbonyl)-19-cyclohexyl-5-methoxy-N-(2-methylpropylsulfonyl)-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;10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carbonyl)-19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-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?

(8S,10R)-10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-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;10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carbonyl)-19-cyclohexyl-5-methoxy-N-(2-methylpropylsulfonyl)-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;10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carbonyl)-19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-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 has a molecular weight of 2162.77 g/mol, XLogP of 13.40, 19 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,10R)-10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-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;10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carbonyl)-19-cyclohexyl-5-methoxy-N-(2-methylpropylsulfonyl)-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;10-(3-acetyl-7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carbonyl)-19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-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 is sourced from PubChem (CID 158635029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).