13-cyclohexyl-6-[2-[4-[15-(dimethylsulfamoylcarbamoyl)-10-ethylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-19-yl]cyclohexyl]ethylsulfonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

C55H62N4O9S3 — CID 143590559

About 13-cyclohexyl-6-[2-[4-[15-(dimethylsulfamoylcarbamoyl)-10-ethylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-19-yl]cyclohexyl]ethylsulfonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

13-cyclohexyl-6-[2-[4-[15-(dimethylsulfamoylcarbamoyl)-10-ethylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-19-yl]cyclohexyl]ethylsulfonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (PubChem CID 143590559) has the molecular formula C55H62N4O9S3 and a molecular weight of 1019.32 g/mol. Its IUPAC name is 13-cyclohexyl-6-[2-[4-[15-(dimethylsulfamoylcarbamoyl)-10-ethylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-19-yl]cyclohexyl]ethylsulfonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.

Molecular Properties

• Compound Name: 13-cyclohexyl-6-[2-[4-[15-(dimethylsulfamoylcarbamoyl)-10-ethylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-19-yl]cyclohexyl]ethylsulfonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
• PubChem CID: 143590559
• Molecular Formula: C55H62N4O9S3
• Molecular Weight: 1019.32 g/mol
• Exact Mass: 1018.37
• IUPAC Name: 13-cyclohexyl-6-[2-[4-[15-(dimethylsulfamoylcarbamoyl)-10-ethylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-19-yl]cyclohexyl]ethylsulfonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
• SMILES: CCS(=O)(=O)C12CC1c1ccccc1-c1c(C3CCC(CCS(=O)(=O)C4Cc5ccccc5-c5c(C6CCCCC6)c6ccc(C(=O)O)cc6n5C4)CC3)c3ccc(C(=O)NS(=O)(=O)N(C)C)cc3n1C2
• InChI: InChI=1S/C55H62N4O9S3/c1-4-70(65,66)55-31-46(55)42-16-10-11-17-43(42)52-50(45-24-22-38(29-48(45)59(52)33-55)53(60)56-71(67,68)57(2)3)36-20-18-34(19-21-36)26-27-69(63,64)40-28-37-14-8-9-15-41(37)51-49(35-12-6-5-7-13-35)44-25-23-39(54(61)62)30-47(44)58(51)32-40/h8-11,14-17,22-25,29-30,34-36,40,46H,4-7,12-13,18-21,26-28,31-33H2,1-3H3,(H,56,60)(H,61,62)
• InChIKey: CTMPGIQQGNOHGP-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 181.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1019.32
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-6-[2-[4-[15-(dimethylsulfamoylcarbamoyl)-10-ethylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-19-yl]cyclohexyl]ethylsulfonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?

The IUPAC name of 13-cyclohexyl-6-[2-[4-[15-(dimethylsulfamoylcarbamoyl)-10-ethylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-19-yl]cyclohexyl]ethylsulfonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (CID 143590559) is 13-cyclohexyl-6-[2-[4-[15-(dimethylsulfamoylcarbamoyl)-10-ethylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-19-yl]cyclohexyl]ethylsulfonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.

What is the SMILES notation for 13-cyclohexyl-6-[2-[4-[15-(dimethylsulfamoylcarbamoyl)-10-ethylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-19-yl]cyclohexyl]ethylsulfonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?

The canonical SMILES for 13-cyclohexyl-6-[2-[4-[15-(dimethylsulfamoylcarbamoyl)-10-ethylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-19-yl]cyclohexyl]ethylsulfonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is CCS(=O)(=O)C12CC1c1ccccc1-c1c(C3CCC(CCS(=O)(=O)C4Cc5ccccc5-c5c(C6CCCCC6)c6ccc(C(=O)O)cc6n5C4)CC3)c3ccc(C(=O)NS(=O)(=O)N(C)C)cc3n1C2.

What is the InChIKey of 13-cyclohexyl-6-[2-[4-[15-(dimethylsulfamoylcarbamoyl)-10-ethylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-19-yl]cyclohexyl]ethylsulfonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?

The InChIKey is CTMPGIQQGNOHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H62N4O9S3/c1-4-70(65,66)55-31-46(55)42-16-10-11-17-43(42)52-50(45-24-22-38(29-48(45)59(52)33-55)53(60)56-71(67,68)57(2)3)36-20-18-34(19-21-36)26-27-69(63,64)40-28-37-14-8-9-15-41(37)51-49(35-12-6-5-7-13-35)44-25-23-39(54(61)62)30-47(44)58(51)32-40/h8-11,14-17,22-25,29-30,34-36,40,46H,4-7,12-13,18-21,26-28,31-33H2,1-3H3,(H,56,60)(H,61,62).

What are the key properties of 13-cyclohexyl-6-[2-[4-[15-(dimethylsulfamoylcarbamoyl)-10-ethylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-19-yl]cyclohexyl]ethylsulfonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?

13-cyclohexyl-6-[2-[4-[15-(dimethylsulfamoylcarbamoyl)-10-ethylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-19-yl]cyclohexyl]ethylsulfonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid has a molecular weight of 1019.32 g/mol, XLogP of 9.59, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 13-cyclohexyl-6-[2-[4-[15-(dimethylsulfamoylcarbamoyl)-10-ethylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-19-yl]cyclohexyl]ethylsulfonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is sourced from PubChem (CID 143590559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).