(2R)-12-cyclohexyl-N-(dimethylsulfamoyl)-2-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-1-azapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-5,7,9,11,13(18),14,16-heptaene-16-carboxamide

C34H41N5O4S — CID 42623826

About (2R)-12-cyclohexyl-N-(dimethylsulfamoyl)-2-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-1-azapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-5,7,9,11,13(18),14,16-heptaene-16-carboxamide

(2R)-12-cyclohexyl-N-(dimethylsulfamoyl)-2-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-1-azapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-5,7,9,11,13(18),14,16-heptaene-16-carboxamide (PubChem CID 42623826) has the molecular formula C34H41N5O4S and a molecular weight of 615.80 g/mol. Its IUPAC name is (2R)-12-cyclohexyl-N-(dimethylsulfamoyl)-2-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-1-azapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-5,7,9,11,13(18),14,16-heptaene-16-carboxamide.

Molecular Properties

• Compound Name: (2R)-12-cyclohexyl-N-(dimethylsulfamoyl)-2-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-1-azapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-5,7,9,11,13(18),14,16-heptaene-16-carboxamide
• PubChem CID: 42623826
• Molecular Formula: C34H41N5O4S
• Molecular Weight: 615.80 g/mol
• Exact Mass: 615.29
• IUPAC Name: (2R)-12-cyclohexyl-N-(dimethylsulfamoyl)-2-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-1-azapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-5,7,9,11,13(18),14,16-heptaene-16-carboxamide
• SMILES: CN1CC2CCC(C1)N2C(=O)[C@@]12CC1c1ccccc1-c1c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)N(C)C)cc3n12
• InChI: InChI=1S/C34H41N5O4S/c1-36(2)44(42,43)35-32(40)22-13-16-27-29(17-22)39-31(30(27)21-9-5-4-6-10-21)26-12-8-7-11-25(26)28-18-34(28,39)33(41)38-23-14-15-24(38)20-37(3)19-23/h7-8,11-13,16-17,21,23-24,28H,4-6,9-10,14-15,18-20H2,1-3H3,(H,35,40)/t23?,24?,28?,34-/m1/s1
• InChIKey: FECFDQPMEUVPTH-WRAOUFSBSA-N
• XLogP: 4.39
• TPSA: 94.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.80
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-12-cyclohexyl-N-(dimethylsulfamoyl)-2-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-1-azapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-5,7,9,11,13(18),14,16-heptaene-16-carboxamide?

The IUPAC name of (2R)-12-cyclohexyl-N-(dimethylsulfamoyl)-2-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-1-azapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-5,7,9,11,13(18),14,16-heptaene-16-carboxamide (CID 42623826) is (2R)-12-cyclohexyl-N-(dimethylsulfamoyl)-2-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-1-azapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-5,7,9,11,13(18),14,16-heptaene-16-carboxamide.

What is the SMILES notation for (2R)-12-cyclohexyl-N-(dimethylsulfamoyl)-2-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-1-azapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-5,7,9,11,13(18),14,16-heptaene-16-carboxamide?

The canonical SMILES for (2R)-12-cyclohexyl-N-(dimethylsulfamoyl)-2-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-1-azapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-5,7,9,11,13(18),14,16-heptaene-16-carboxamide is CN1CC2CCC(C1)N2C(=O)[C@@]12CC1c1ccccc1-c1c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)N(C)C)cc3n12.

What is the InChIKey of (2R)-12-cyclohexyl-N-(dimethylsulfamoyl)-2-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-1-azapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-5,7,9,11,13(18),14,16-heptaene-16-carboxamide?

The InChIKey is FECFDQPMEUVPTH-WRAOUFSBSA-N. The full InChI is InChI=1S/C34H41N5O4S/c1-36(2)44(42,43)35-32(40)22-13-16-27-29(17-22)39-31(30(27)21-9-5-4-6-10-21)26-12-8-7-11-25(26)28-18-34(28,39)33(41)38-23-14-15-24(38)20-37(3)19-23/h7-8,11-13,16-17,21,23-24,28H,4-6,9-10,14-15,18-20H2,1-3H3,(H,35,40)/t23?,24?,28?,34-/m1/s1.

What are the key properties of (2R)-12-cyclohexyl-N-(dimethylsulfamoyl)-2-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-1-azapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-5,7,9,11,13(18),14,16-heptaene-16-carboxamide?

(2R)-12-cyclohexyl-N-(dimethylsulfamoyl)-2-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-1-azapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-5,7,9,11,13(18),14,16-heptaene-16-carboxamide has a molecular weight of 615.80 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-12-cyclohexyl-N-(dimethylsulfamoyl)-2-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-1-azapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-5,7,9,11,13(18),14,16-heptaene-16-carboxamide is sourced from PubChem (CID 42623826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).