(8S,10R)-19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-10-[7-(pyrrolidine-1-carbonyl)-3,7-diazatricyclo[3.3.2.01,5]decane-3-carbonyl]-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

C43H53N5O6S — CID 46897118

About (8S,10R)-19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-10-[7-(pyrrolidine-1-carbonyl)-3,7-diazatricyclo[3.3.2.01,5]decane-3-carbonyl]-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-5-methoxy-N-propan-2-ylsulfonyl-10-[7-(pyrrolidine-1-carbonyl)-3,7-diazatricyclo[3.3.2.01,5]decane-3-carbonyl]-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 46897118) has the molecular formula C43H53N5O6S and a molecular weight of 767.99 g/mol. Its IUPAC name is (8S,10R)-19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-10-[7-(pyrrolidine-1-carbonyl)-3,7-diazatricyclo[3.3.2.01,5]decane-3-carbonyl]-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-5-methoxy-N-propan-2-ylsulfonyl-10-[7-(pyrrolidine-1-carbonyl)-3,7-diazatricyclo[3.3.2.01,5]decane-3-carbonyl]-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: 46897118
• Molecular Formula: C43H53N5O6S
• Molecular Weight: 767.99 g/mol
• Exact Mass: 767.37
• IUPAC Name: (8S,10R)-19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-10-[7-(pyrrolidine-1-carbonyl)-3,7-diazatricyclo[3.3.2.01,5]decane-3-carbonyl]-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)N1CC34CCC3(CN(C(=O)N3CCCC3)C4)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
• InChI: InChI=1S/C43H53N5O6S/c1-27(2)55(52,53)44-38(49)29-11-13-32-35(19-29)48-26-43(21-34(43)33-20-30(54-3)12-14-31(33)37(48)36(32)28-9-5-4-6-10-28)39(50)46-22-41-15-16-42(41,23-46)25-47(24-41)40(51)45-17-7-8-18-45/h11-14,19-20,27-28,34H,4-10,15-18,21-26H2,1-3H3,(H,44,49)/t34-,41?,42?,43-/m0/s1
• InChIKey: UZVIXQARWLJALD-QRVJBSJDSA-N
• XLogP: 6.46
• TPSA: 121.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.99
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (8S,10R)-19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-10-[7-(pyrrolidine-1-carbonyl)-3,7-diazatricyclo[3.3.2.01,5]decane-3-carbonyl]-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-5-methoxy-N-propan-2-ylsulfonyl-10-[7-(pyrrolidine-1-carbonyl)-3,7-diazatricyclo[3.3.2.01,5]decane-3-carbonyl]-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 46897118) is (8S,10R)-19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-10-[7-(pyrrolidine-1-carbonyl)-3,7-diazatricyclo[3.3.2.01,5]decane-3-carbonyl]-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-5-methoxy-N-propan-2-ylsulfonyl-10-[7-(pyrrolidine-1-carbonyl)-3,7-diazatricyclo[3.3.2.01,5]decane-3-carbonyl]-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-5-methoxy-N-propan-2-ylsulfonyl-10-[7-(pyrrolidine-1-carbonyl)-3,7-diazatricyclo[3.3.2.01,5]decane-3-carbonyl]-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)N1CC34CCC3(CN(C(=O)N3CCCC3)C4)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21.

What is the InChIKey of (8S,10R)-19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-10-[7-(pyrrolidine-1-carbonyl)-3,7-diazatricyclo[3.3.2.01,5]decane-3-carbonyl]-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 UZVIXQARWLJALD-QRVJBSJDSA-N. The full InChI is InChI=1S/C43H53N5O6S/c1-27(2)55(52,53)44-38(49)29-11-13-32-35(19-29)48-26-43(21-34(43)33-20-30(54-3)12-14-31(33)37(48)36(32)28-9-5-4-6-10-28)39(50)46-22-41-15-16-42(41,23-46)25-47(24-41)40(51)45-17-7-8-18-45/h11-14,19-20,27-28,34H,4-10,15-18,21-26H2,1-3H3,(H,44,49)/t34-,41?,42?,43-/m0/s1.

What are the key properties of (8S,10R)-19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-10-[7-(pyrrolidine-1-carbonyl)-3,7-diazatricyclo[3.3.2.01,5]decane-3-carbonyl]-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-5-methoxy-N-propan-2-ylsulfonyl-10-[7-(pyrrolidine-1-carbonyl)-3,7-diazatricyclo[3.3.2.01,5]decane-3-carbonyl]-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 767.99 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,10R)-19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-10-[7-(pyrrolidine-1-carbonyl)-3,7-diazatricyclo[3.3.2.01,5]decane-3-carbonyl]-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 46897118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).