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

C38H48N4O5S — CID 58558464

About 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

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 (PubChem CID 58558464) has the molecular formula C38H48N4O5S and a molecular weight of 672.89 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 58558464
• Molecular Formula: C38H48N4O5S
• Molecular Weight: 672.89 g/mol
• Exact Mass: 672.33
• IUPAC Name: 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
• SMILES: COc1ccc2c(c1)C1CC1(C(=O)CC1CC3CCC(C1)N3C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
• InChI: InChI=1S/C38H48N4O5S/c1-40(2)48(45,46)39-37(44)25-10-14-30-33(19-25)42-22-38(34(43)18-23-16-26-11-12-27(17-23)41(26)3)21-32(38)31-20-28(47-4)13-15-29(31)36(42)35(30)24-8-6-5-7-9-24/h10,13-15,19-20,23-24,26-27,32H,5-9,11-12,16-18,21-22H2,1-4H3,(H,39,44)
• InChIKey: DCRMAEKVRRPDMW-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 100.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.89
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc2c(c1)C1CC1(C(=O)CC1CC3CCC(C1)N3C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.

What is the InChIKey of 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?

The InChIKey is DCRMAEKVRRPDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N4O5S/c1-40(2)48(45,46)39-37(44)25-10-14-30-33(19-25)42-22-38(34(43)18-23-16-26-11-12-27(17-23)41(26)3)21-32(38)31-20-28(47-4)13-15-29(31)36(42)35(30)24-8-6-5-7-9-24/h10,13-15,19-20,23-24,26-27,32H,5-9,11-12,16-18,21-22H2,1-4H3,(H,39,44).

What are the key properties of 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?

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 has a molecular weight of 672.89 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 58558464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).