(8S)-19-cyclohexyl-5-methoxy-10-(7-methyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-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

C39H49N5O5S — CID 46897674

About (8S)-19-cyclohexyl-5-methoxy-10-(7-methyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-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)-19-cyclohexyl-5-methoxy-10-(7-methyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-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 46897674) has the molecular formula C39H49N5O5S and a molecular weight of 699.92 g/mol. Its IUPAC name is (8S)-19-cyclohexyl-5-methoxy-10-(7-methyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-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)-19-cyclohexyl-5-methoxy-10-(7-methyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-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: 46897674
• Molecular Formula: C39H49N5O5S
• Molecular Weight: 699.92 g/mol
• Exact Mass: 699.35
• IUPAC Name: (8S)-19-cyclohexyl-5-methoxy-10-(7-methyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-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]1CC1(C(=O)N1CC34CNCC3(CN(C)C4)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
• InChI: InChI=1S/C39H49N5O5S/c1-24(2)50(47,48)41-35(45)26-10-12-29-32(14-26)44-23-39(36(46)43-21-37-17-40-18-38(37,22-43)20-42(3)19-37)16-31(39)30-15-27(49-4)11-13-28(30)34(44)33(29)25-8-6-5-7-9-25/h10-15,24-25,31,40H,5-9,16-23H2,1-4H3,(H,41,45)/t31-,37?,38?,39?/m0/s1
• InChIKey: RTZMENVXUOYFKJ-JOJZGAKLSA-N
• XLogP: 4.68
• TPSA: 112.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.92
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (8S)-19-cyclohexyl-5-methoxy-10-(7-methyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-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)-19-cyclohexyl-5-methoxy-10-(7-methyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-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 46897674) is (8S)-19-cyclohexyl-5-methoxy-10-(7-methyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-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)-19-cyclohexyl-5-methoxy-10-(7-methyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-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)-19-cyclohexyl-5-methoxy-10-(7-methyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-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]1CC1(C(=O)N1CC34CNCC3(CN(C)C4)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21.

What is the InChIKey of (8S)-19-cyclohexyl-5-methoxy-10-(7-methyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-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 RTZMENVXUOYFKJ-JOJZGAKLSA-N. The full InChI is InChI=1S/C39H49N5O5S/c1-24(2)50(47,48)41-35(45)26-10-12-29-32(14-26)44-23-39(36(46)43-21-37-17-40-18-38(37,22-43)20-42(3)19-37)16-31(39)30-15-27(49-4)11-13-28(30)34(44)33(29)25-8-6-5-7-9-25/h10-15,24-25,31,40H,5-9,16-23H2,1-4H3,(H,41,45)/t31-,37?,38?,39?/m0/s1.

What are the key properties of (8S)-19-cyclohexyl-5-methoxy-10-(7-methyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-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)-19-cyclohexyl-5-methoxy-10-(7-methyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-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 699.92 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-19-cyclohexyl-5-methoxy-10-(7-methyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-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 46897674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).