(7R,10R,16R)-13-cyclohexyl-10,11-dimethyl-7-(2-methylpropyl)-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione

C31H48N4O4 — CID 134444017

About (7R,10R,16R)-13-cyclohexyl-10,11-dimethyl-7-(2-methylpropyl)-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione

(7R,10R,16R)-13-cyclohexyl-10,11-dimethyl-7-(2-methylpropyl)-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione (PubChem CID 134444017) has the molecular formula C31H48N4O4 and a molecular weight of 540.75 g/mol. Its IUPAC name is (7R,10R,16R)-13-cyclohexyl-10,11-dimethyl-7-(2-methylpropyl)-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione.

Molecular Properties

• Compound Name: (7R,10R,16R)-13-cyclohexyl-10,11-dimethyl-7-(2-methylpropyl)-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione
• PubChem CID: 134444017
• Molecular Formula: C31H48N4O4
• Molecular Weight: 540.75 g/mol
• Exact Mass: 540.37
• IUPAC Name: (7R,10R,16R)-13-cyclohexyl-10,11-dimethyl-7-(2-methylpropyl)-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione
• SMILES: CC(C)C[C@H]1NC(=O)[C@@H](C)N(C)C(=O)C(C2CCCCC2)NC[C@H]2CCc3cccc(c3O2)CCCNC1=O
• InChI: InChI=1S/C31H48N4O4/c1-20(2)18-26-30(37)32-17-9-14-23-12-8-13-24-15-16-25(39-28(23)24)19-33-27(22-10-6-5-7-11-22)31(38)35(4)21(3)29(36)34-26/h8,12-13,20-22,25-27,33H,5-7,9-11,14-19H2,1-4H3,(H,32,37)(H,34,36)/t21-,25-,26-,27?/m1/s1
• InChIKey: VZFTWTOTRKHOGV-WJTNKFQJSA-N
• XLogP: 3.36
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.75
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (7R,10R,16R)-13-cyclohexyl-10,11-dimethyl-7-(2-methylpropyl)-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione?

The IUPAC name of (7R,10R,16R)-13-cyclohexyl-10,11-dimethyl-7-(2-methylpropyl)-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione (CID 134444017) is (7R,10R,16R)-13-cyclohexyl-10,11-dimethyl-7-(2-methylpropyl)-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione.

What is the SMILES notation for (7R,10R,16R)-13-cyclohexyl-10,11-dimethyl-7-(2-methylpropyl)-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione?

The canonical SMILES for (7R,10R,16R)-13-cyclohexyl-10,11-dimethyl-7-(2-methylpropyl)-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione is CC(C)C[C@H]1NC(=O)[C@@H](C)N(C)C(=O)C(C2CCCCC2)NC[C@H]2CCc3cccc(c3O2)CCCNC1=O.

What is the InChIKey of (7R,10R,16R)-13-cyclohexyl-10,11-dimethyl-7-(2-methylpropyl)-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione?

The InChIKey is VZFTWTOTRKHOGV-WJTNKFQJSA-N. The full InChI is InChI=1S/C31H48N4O4/c1-20(2)18-26-30(37)32-17-9-14-23-12-8-13-24-15-16-25(39-28(23)24)19-33-27(22-10-6-5-7-11-22)31(38)35(4)21(3)29(36)34-26/h8,12-13,20-22,25-27,33H,5-7,9-11,14-19H2,1-4H3,(H,32,37)(H,34,36)/t21-,25-,26-,27?/m1/s1.

What are the key properties of (7R,10R,16R)-13-cyclohexyl-10,11-dimethyl-7-(2-methylpropyl)-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione?

(7R,10R,16R)-13-cyclohexyl-10,11-dimethyl-7-(2-methylpropyl)-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione has a molecular weight of 540.75 g/mol, XLogP of 3.36, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,10R,16R)-13-cyclohexyl-10,11-dimethyl-7-(2-methylpropyl)-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione is sourced from PubChem (CID 134444017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).