10-[(8S,10R)-19-cyclohexyl-5-methoxy-15-(propan-2-ylsulfonylcarbamoyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carbonyl]-N-methyl-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carboxamide

C40H49N5O7S — CID 46896820

About 10-[(8S,10R)-19-cyclohexyl-5-methoxy-15-(propan-2-ylsulfonylcarbamoyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carbonyl]-N-methyl-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carboxamide

10-[(8S,10R)-19-cyclohexyl-5-methoxy-15-(propan-2-ylsulfonylcarbamoyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carbonyl]-N-methyl-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carboxamide (PubChem CID 46896820) has the molecular formula C40H49N5O7S and a molecular weight of 743.93 g/mol. Its IUPAC name is 10-[(8S,10R)-19-cyclohexyl-5-methoxy-15-(propan-2-ylsulfonylcarbamoyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carbonyl]-N-methyl-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carboxamide.

Molecular Properties

• Compound Name: 10-[(8S,10R)-19-cyclohexyl-5-methoxy-15-(propan-2-ylsulfonylcarbamoyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carbonyl]-N-methyl-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carboxamide
• PubChem CID: 46896820
• Molecular Formula: C40H49N5O7S
• Molecular Weight: 743.93 g/mol
• Exact Mass: 743.34
• IUPAC Name: 10-[(8S,10R)-19-cyclohexyl-5-methoxy-15-(propan-2-ylsulfonylcarbamoyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carbonyl]-N-methyl-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carboxamide
• SMILES: CNC(=O)N1CC23COCC2(C1)CN(C(=O)[C@]12C[C@H]1c1cc(OC)ccc1-c1c(C4CCCCC4)c4ccc(C(=O)NS(=O)(=O)C(C)C)cc4n1C2)C3
• InChI: InChI=1S/C40H49N5O7S/c1-24(2)53(49,50)42-35(46)26-10-12-29-32(14-26)45-21-40(36(47)43-17-38-19-44(37(48)41-3)20-39(38,18-43)23-52-22-38)16-31(40)30-15-27(51-4)11-13-28(30)34(45)33(29)25-8-6-5-7-9-25/h10-15,24-25,31H,5-9,16-23H2,1-4H3,(H,41,48)(H,42,46)/t31-,38?,39?,40-/m0/s1
• InChIKey: YEJJWLBSPTUOIO-MIWMFXFDSA-N
• XLogP: 4.82
• TPSA: 139.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	743.93
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 10-[(8S,10R)-19-cyclohexyl-5-methoxy-15-(propan-2-ylsulfonylcarbamoyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carbonyl]-N-methyl-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carboxamide?

The IUPAC name of 10-[(8S,10R)-19-cyclohexyl-5-methoxy-15-(propan-2-ylsulfonylcarbamoyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carbonyl]-N-methyl-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carboxamide (CID 46896820) is 10-[(8S,10R)-19-cyclohexyl-5-methoxy-15-(propan-2-ylsulfonylcarbamoyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carbonyl]-N-methyl-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carboxamide.

What is the SMILES notation for 10-[(8S,10R)-19-cyclohexyl-5-methoxy-15-(propan-2-ylsulfonylcarbamoyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carbonyl]-N-methyl-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carboxamide?

The canonical SMILES for 10-[(8S,10R)-19-cyclohexyl-5-methoxy-15-(propan-2-ylsulfonylcarbamoyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carbonyl]-N-methyl-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carboxamide is CNC(=O)N1CC23COCC2(C1)CN(C(=O)[C@]12C[C@H]1c1cc(OC)ccc1-c1c(C4CCCCC4)c4ccc(C(=O)NS(=O)(=O)C(C)C)cc4n1C2)C3.

What is the InChIKey of 10-[(8S,10R)-19-cyclohexyl-5-methoxy-15-(propan-2-ylsulfonylcarbamoyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carbonyl]-N-methyl-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carboxamide?

The InChIKey is YEJJWLBSPTUOIO-MIWMFXFDSA-N. The full InChI is InChI=1S/C40H49N5O7S/c1-24(2)53(49,50)42-35(46)26-10-12-29-32(14-26)45-21-40(36(47)43-17-38-19-44(37(48)41-3)20-39(38,18-43)23-52-22-38)16-31(40)30-15-27(51-4)11-13-28(30)34(45)33(29)25-8-6-5-7-9-25/h10-15,24-25,31H,5-9,16-23H2,1-4H3,(H,41,48)(H,42,46)/t31-,38?,39?,40-/m0/s1.

What are the key properties of 10-[(8S,10R)-19-cyclohexyl-5-methoxy-15-(propan-2-ylsulfonylcarbamoyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carbonyl]-N-methyl-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carboxamide?

10-[(8S,10R)-19-cyclohexyl-5-methoxy-15-(propan-2-ylsulfonylcarbamoyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carbonyl]-N-methyl-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carboxamide has a molecular weight of 743.93 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[(8S,10R)-19-cyclohexyl-5-methoxy-15-(propan-2-ylsulfonylcarbamoyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carbonyl]-N-methyl-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carboxamide is sourced from PubChem (CID 46896820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).