N-[15-(butan-2-ylsulfonylcarbamoyl)-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]-N',N'-dimethyloxamide

C34H42N4O6S — CID 25016335

About N-[15-(butan-2-ylsulfonylcarbamoyl)-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]-N',N'-dimethyloxamide

N-[15-(butan-2-ylsulfonylcarbamoyl)-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]-N',N'-dimethyloxamide (PubChem CID 25016335) has the molecular formula C34H42N4O6S and a molecular weight of 634.80 g/mol. Its IUPAC name is N-[15-(butan-2-ylsulfonylcarbamoyl)-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]-N',N'-dimethyloxamide.

Molecular Properties

• Compound Name: N-[15-(butan-2-ylsulfonylcarbamoyl)-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]-N',N'-dimethyloxamide
• PubChem CID: 25016335
• Molecular Formula: C34H42N4O6S
• Molecular Weight: 634.80 g/mol
• Exact Mass: 634.28
• IUPAC Name: N-[15-(butan-2-ylsulfonylcarbamoyl)-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]-N',N'-dimethyloxamide
• SMILES: CCC(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC1(NC(=O)C(=O)N(C)C)CC1c1cc(OC)ccc1-3
• InChI: InChI=1S/C34H42N4O6S/c1-6-20(2)45(42,43)36-31(39)22-12-14-25-28(16-22)38-19-34(35-32(40)33(41)37(3)4)18-27(34)26-17-23(44-5)13-15-24(26)30(38)29(25)21-10-8-7-9-11-21/h12-17,20-21,27H,6-11,18-19H2,1-5H3,(H,35,40)(H,36,39)
• InChIKey: GVKRCRIQNFWFMX-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 126.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.80
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[15-(butan-2-ylsulfonylcarbamoyl)-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]-N',N'-dimethyloxamide?

The IUPAC name of N-[15-(butan-2-ylsulfonylcarbamoyl)-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]-N',N'-dimethyloxamide (CID 25016335) is N-[15-(butan-2-ylsulfonylcarbamoyl)-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]-N',N'-dimethyloxamide.

What is the SMILES notation for N-[15-(butan-2-ylsulfonylcarbamoyl)-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]-N',N'-dimethyloxamide?

The canonical SMILES for N-[15-(butan-2-ylsulfonylcarbamoyl)-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]-N',N'-dimethyloxamide is CCC(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC1(NC(=O)C(=O)N(C)C)CC1c1cc(OC)ccc1-3.

What is the InChIKey of N-[15-(butan-2-ylsulfonylcarbamoyl)-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]-N',N'-dimethyloxamide?

The InChIKey is GVKRCRIQNFWFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O6S/c1-6-20(2)45(42,43)36-31(39)22-12-14-25-28(16-22)38-19-34(35-32(40)33(41)37(3)4)18-27(34)26-17-23(44-5)13-15-24(26)30(38)29(25)21-10-8-7-9-11-21/h12-17,20-21,27H,6-11,18-19H2,1-5H3,(H,35,40)(H,36,39).

What are the key properties of N-[15-(butan-2-ylsulfonylcarbamoyl)-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]-N',N'-dimethyloxamide?

N-[15-(butan-2-ylsulfonylcarbamoyl)-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]-N',N'-dimethyloxamide has a molecular weight of 634.80 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[15-(butan-2-ylsulfonylcarbamoyl)-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]-N',N'-dimethyloxamide is sourced from PubChem (CID 25016335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).