(10R)-19-cyclohexyl-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid

C30H36N2O5 — CID 66674685

About (10R)-19-cyclohexyl-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid

(10R)-19-cyclohexyl-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid (PubChem CID 66674685) has the molecular formula C30H36N2O5 and a molecular weight of 504.63 g/mol. Its IUPAC name is (10R)-19-cyclohexyl-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid.

Molecular Properties

• Compound Name: (10R)-19-cyclohexyl-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
• PubChem CID: 66674685
• Molecular Formula: C30H36N2O5
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.26
• IUPAC Name: (10R)-19-cyclohexyl-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
• SMILES: Cc1cccc2c1-c1c(C3CCCCC3)c3ccc(C(=O)O)cc3n1C[C@@H](NC(=O)OC(C)(C)C)CO2
• InChI: InChI=1S/C30H36N2O5/c1-18-9-8-12-24-25(18)27-26(19-10-6-5-7-11-19)22-14-13-20(28(33)34)15-23(22)32(27)16-21(17-36-24)31-29(35)37-30(2,3)4/h8-9,12-15,19,21H,5-7,10-11,16-17H2,1-4H3,(H,31,35)(H,33,34)/t21-/m1/s1
• InChIKey: LIBGVUZKTAVUAW-OAQYLSRUSA-N
• XLogP: 6.65
• TPSA: 89.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (10R)-19-cyclohexyl-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?

The IUPAC name of (10R)-19-cyclohexyl-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid (CID 66674685) is (10R)-19-cyclohexyl-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid.

What is the SMILES notation for (10R)-19-cyclohexyl-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?

The canonical SMILES for (10R)-19-cyclohexyl-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid is Cc1cccc2c1-c1c(C3CCCCC3)c3ccc(C(=O)O)cc3n1C[C@@H](NC(=O)OC(C)(C)C)CO2.

What is the InChIKey of (10R)-19-cyclohexyl-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?

The InChIKey is LIBGVUZKTAVUAW-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H36N2O5/c1-18-9-8-12-24-25(18)27-26(19-10-6-5-7-11-19)22-14-13-20(28(33)34)15-23(22)32(27)16-21(17-36-24)31-29(35)37-30(2,3)4/h8-9,12-15,19,21H,5-7,10-11,16-17H2,1-4H3,(H,31,35)(H,33,34)/t21-/m1/s1.

What are the key properties of (10R)-19-cyclohexyl-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?

(10R)-19-cyclohexyl-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid has a molecular weight of 504.63 g/mol, XLogP of 6.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (10R)-19-cyclohexyl-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid is sourced from PubChem (CID 66674685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).