[1-[[(10R)-19-cyclohexyl-15-[[2,2-dimethoxyethyl(methyl)sulfamoyl]carbamoyl]-5-(pyridin-2-ylmethoxy)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]-methylamino]-4,4-dimethylpentan-3-yl]carbamic acid

C44H60N6O9S — CID 67344795

About [1-[[(10R)-19-cyclohexyl-15-[[2,2-dimethoxyethyl(methyl)sulfamoyl]carbamoyl]-5-(pyridin-2-ylmethoxy)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]-methylamino]-4,4-dimethylpentan-3-yl]carbamic acid

[1-[[(10R)-19-cyclohexyl-15-[[2,2-dimethoxyethyl(methyl)sulfamoyl]carbamoyl]-5-(pyridin-2-ylmethoxy)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]-methylamino]-4,4-dimethylpentan-3-yl]carbamic acid (PubChem CID 67344795) has the molecular formula C44H60N6O9S and a molecular weight of 849.06 g/mol. Its IUPAC name is [1-[[(10R)-19-cyclohexyl-15-[[2,2-dimethoxyethyl(methyl)sulfamoyl]carbamoyl]-5-(pyridin-2-ylmethoxy)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]-methylamino]-4,4-dimethylpentan-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[[(10R)-19-cyclohexyl-15-[[2,2-dimethoxyethyl(methyl)sulfamoyl]carbamoyl]-5-(pyridin-2-ylmethoxy)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]-methylamino]-4,4-dimethylpentan-3-yl]carbamic acid
• PubChem CID: 67344795
• Molecular Formula: C44H60N6O9S
• Molecular Weight: 849.06 g/mol
• Exact Mass: 848.41
• IUPAC Name: [1-[[(10R)-19-cyclohexyl-15-[[2,2-dimethoxyethyl(methyl)sulfamoyl]carbamoyl]-5-(pyridin-2-ylmethoxy)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]-methylamino]-4,4-dimethylpentan-3-yl]carbamic acid
• SMILES: COC(CN(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@H](N(C)CCC(NC(=O)O)C(C)(C)C)COc1cc(OCc2ccccn2)ccc1-3)OC
• InChI: InChI=1S/C44H60N6O9S/c1-44(2,3)38(46-43(52)53)20-22-48(4)32-25-50-36-23-30(42(51)47-60(54,55)49(5)26-39(56-6)57-7)16-18-34(36)40(29-13-9-8-10-14-29)41(50)35-19-17-33(24-37(35)59-28-32)58-27-31-15-11-12-21-45-31/h11-12,15-19,21,23-24,29,32,38-39,46H,8-10,13-14,20,22,25-28H2,1-7H3,(H,47,51)(H,52,53)/t32-,38?/m1/s1
• InChIKey: ZYEHRQMBLBIPQG-NMKCAVOUSA-N
• XLogP: 6.62
• TPSA: 173.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.06
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[(10R)-19-cyclohexyl-15-[[2,2-dimethoxyethyl(methyl)sulfamoyl]carbamoyl]-5-(pyridin-2-ylmethoxy)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]-methylamino]-4,4-dimethylpentan-3-yl]carbamic acid?

The IUPAC name of [1-[[(10R)-19-cyclohexyl-15-[[2,2-dimethoxyethyl(methyl)sulfamoyl]carbamoyl]-5-(pyridin-2-ylmethoxy)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]-methylamino]-4,4-dimethylpentan-3-yl]carbamic acid (CID 67344795) is [1-[[(10R)-19-cyclohexyl-15-[[2,2-dimethoxyethyl(methyl)sulfamoyl]carbamoyl]-5-(pyridin-2-ylmethoxy)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]-methylamino]-4,4-dimethylpentan-3-yl]carbamic acid.

What is the SMILES notation for [1-[[(10R)-19-cyclohexyl-15-[[2,2-dimethoxyethyl(methyl)sulfamoyl]carbamoyl]-5-(pyridin-2-ylmethoxy)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]-methylamino]-4,4-dimethylpentan-3-yl]carbamic acid?

The canonical SMILES for [1-[[(10R)-19-cyclohexyl-15-[[2,2-dimethoxyethyl(methyl)sulfamoyl]carbamoyl]-5-(pyridin-2-ylmethoxy)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]-methylamino]-4,4-dimethylpentan-3-yl]carbamic acid is COC(CN(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@H](N(C)CCC(NC(=O)O)C(C)(C)C)COc1cc(OCc2ccccn2)ccc1-3)OC.

What is the InChIKey of [1-[[(10R)-19-cyclohexyl-15-[[2,2-dimethoxyethyl(methyl)sulfamoyl]carbamoyl]-5-(pyridin-2-ylmethoxy)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]-methylamino]-4,4-dimethylpentan-3-yl]carbamic acid?

The InChIKey is ZYEHRQMBLBIPQG-NMKCAVOUSA-N. The full InChI is InChI=1S/C44H60N6O9S/c1-44(2,3)38(46-43(52)53)20-22-48(4)32-25-50-36-23-30(42(51)47-60(54,55)49(5)26-39(56-6)57-7)16-18-34(36)40(29-13-9-8-10-14-29)41(50)35-19-17-33(24-37(35)59-28-32)58-27-31-15-11-12-21-45-31/h11-12,15-19,21,23-24,29,32,38-39,46H,8-10,13-14,20,22,25-28H2,1-7H3,(H,47,51)(H,52,53)/t32-,38?/m1/s1.

What are the key properties of [1-[[(10R)-19-cyclohexyl-15-[[2,2-dimethoxyethyl(methyl)sulfamoyl]carbamoyl]-5-(pyridin-2-ylmethoxy)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]-methylamino]-4,4-dimethylpentan-3-yl]carbamic acid?

[1-[[(10R)-19-cyclohexyl-15-[[2,2-dimethoxyethyl(methyl)sulfamoyl]carbamoyl]-5-(pyridin-2-ylmethoxy)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]-methylamino]-4,4-dimethylpentan-3-yl]carbamic acid has a molecular weight of 849.06 g/mol, XLogP of 6.62, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(10R)-19-cyclohexyl-15-[[2,2-dimethoxyethyl(methyl)sulfamoyl]carbamoyl]-5-(pyridin-2-ylmethoxy)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-10-yl]-methylamino]-4,4-dimethylpentan-3-yl]carbamic acid is sourced from PubChem (CID 67344795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).