(8S,10R)-19-cyclohexyl-10-(7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-5-methoxy-N-propan-2-ylsulfonyl-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

C40H51N5O5S — CID 59452529

About (8S,10R)-19-cyclohexyl-10-(7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-5-methoxy-N-propan-2-ylsulfonyl-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

(8S,10R)-19-cyclohexyl-10-(7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-5-methoxy-N-propan-2-ylsulfonyl-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 59452529) has the molecular formula C40H51N5O5S and a molecular weight of 713.95 g/mol. Its IUPAC name is (8S,10R)-19-cyclohexyl-10-(7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-5-methoxy-N-propan-2-ylsulfonyl-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: (8S,10R)-19-cyclohexyl-10-(7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-5-methoxy-N-propan-2-ylsulfonyl-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: 59452529
• Molecular Formula: C40H51N5O5S
• Molecular Weight: 713.95 g/mol
• Exact Mass: 713.36
• IUPAC Name: (8S,10R)-19-cyclohexyl-10-(7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-5-methoxy-N-propan-2-ylsulfonyl-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)[C@@H]1C[C@]1(C(=O)N1CC34CN(C)CC3(CN(C)C4)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
• InChI: InChI=1S/C40H51N5O5S/c1-25(2)51(48,49)41-36(46)27-11-13-30-33(15-27)45-24-40(37(47)44-22-38-18-42(3)19-39(38,23-44)21-43(4)20-38)17-32(40)31-16-28(50-5)12-14-29(31)35(45)34(30)26-9-7-6-8-10-26/h11-16,25-26,32H,6-10,17-24H2,1-5H3,(H,41,46)/t32-,38?,39?,40-/m0/s1
• InChIKey: VSHHLFWFZKBTAQ-LUUJKXMLSA-N
• XLogP: 5.03
• TPSA: 104.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.95
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (8S,10R)-19-cyclohexyl-10-(7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-5-methoxy-N-propan-2-ylsulfonyl-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 (8S,10R)-19-cyclohexyl-10-(7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-5-methoxy-N-propan-2-ylsulfonyl-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 59452529) is (8S,10R)-19-cyclohexyl-10-(7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-5-methoxy-N-propan-2-ylsulfonyl-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 (8S,10R)-19-cyclohexyl-10-(7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-5-methoxy-N-propan-2-ylsulfonyl-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 (8S,10R)-19-cyclohexyl-10-(7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-5-methoxy-N-propan-2-ylsulfonyl-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)[C@@H]1C[C@]1(C(=O)N1CC34CN(C)CC3(CN(C)C4)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21.

What is the InChIKey of (8S,10R)-19-cyclohexyl-10-(7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-5-methoxy-N-propan-2-ylsulfonyl-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 VSHHLFWFZKBTAQ-LUUJKXMLSA-N. The full InChI is InChI=1S/C40H51N5O5S/c1-25(2)51(48,49)41-36(46)27-11-13-30-33(15-27)45-24-40(37(47)44-22-38-18-42(3)19-39(38,23-44)21-43(4)20-38)17-32(40)31-16-28(50-5)12-14-29(31)35(45)34(30)26-9-7-6-8-10-26/h11-16,25-26,32H,6-10,17-24H2,1-5H3,(H,41,46)/t32-,38?,39?,40-/m0/s1.

What are the key properties of (8S,10R)-19-cyclohexyl-10-(7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-5-methoxy-N-propan-2-ylsulfonyl-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?

(8S,10R)-19-cyclohexyl-10-(7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-5-methoxy-N-propan-2-ylsulfonyl-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 713.95 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,10R)-19-cyclohexyl-10-(7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-5-methoxy-N-propan-2-ylsulfonyl-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 59452529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).