(1R,4R,7S,9R)-5-methyl-9-[(1R,4R,7S,9R)-5-methyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

C36H44N6O4 — CID 102127459

About (1R,4R,7S,9R)-5-methyl-9-[(1R,4R,7S,9R)-5-methyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

(1R,4R,7S,9R)-5-methyl-9-[(1R,4R,7S,9R)-5-methyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (PubChem CID 102127459) has the molecular formula C36H44N6O4 and a molecular weight of 624.79 g/mol. Its IUPAC name is (1R,4R,7S,9R)-5-methyl-9-[(1R,4R,7S,9R)-5-methyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.

Molecular Properties

• Compound Name: (1R,4R,7S,9R)-5-methyl-9-[(1R,4R,7S,9R)-5-methyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
• PubChem CID: 102127459
• Molecular Formula: C36H44N6O4
• Molecular Weight: 624.79 g/mol
• Exact Mass: 624.34
• IUPAC Name: (1R,4R,7S,9R)-5-methyl-9-[(1R,4R,7S,9R)-5-methyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
• SMILES: CC(C)C[C@@H]1C(=O)N2[C@H]3Nc4ccccc4[C@@]3([C@]34C[C@H]5C(=O)N(C)[C@H](CC(C)C)C(=O)N5[C@H]3Nc3ccccc34)C[C@H]2C(=O)N1C
• InChI: InChI=1S/C36H44N6O4/c1-19(2)15-25-31(45)41-27(29(43)39(25)5)17-35(21-11-7-9-13-23(21)37-33(35)41)36-18-28-30(44)40(6)26(16-20(3)4)32(46)42(28)34(36)38-24-14-10-8-12-22(24)36/h7-14,19-20,25-28,33-34,37-38H,15-18H2,1-6H3/t25-,26-,27+,28+,33-,34-,35+,36+/m1/s1
• InChIKey: SRRGMHFKVPJJQJ-SUTTUXMOSA-N
• XLogP: 3.34
• TPSA: 105.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.79
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,4R,7S,9R)-5-methyl-9-[(1R,4R,7S,9R)-5-methyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?

The IUPAC name of (1R,4R,7S,9R)-5-methyl-9-[(1R,4R,7S,9R)-5-methyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (CID 102127459) is (1R,4R,7S,9R)-5-methyl-9-[(1R,4R,7S,9R)-5-methyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.

What is the SMILES notation for (1R,4R,7S,9R)-5-methyl-9-[(1R,4R,7S,9R)-5-methyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?

The canonical SMILES for (1R,4R,7S,9R)-5-methyl-9-[(1R,4R,7S,9R)-5-methyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is CC(C)C[C@@H]1C(=O)N2[C@H]3Nc4ccccc4[C@@]3([C@]34C[C@H]5C(=O)N(C)[C@H](CC(C)C)C(=O)N5[C@H]3Nc3ccccc34)C[C@H]2C(=O)N1C.

What is the InChIKey of (1R,4R,7S,9R)-5-methyl-9-[(1R,4R,7S,9R)-5-methyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?

The InChIKey is SRRGMHFKVPJJQJ-SUTTUXMOSA-N. The full InChI is InChI=1S/C36H44N6O4/c1-19(2)15-25-31(45)41-27(29(43)39(25)5)17-35(21-11-7-9-13-23(21)37-33(35)41)36-18-28-30(44)40(6)26(16-20(3)4)32(46)42(28)34(36)38-24-14-10-8-12-22(24)36/h7-14,19-20,25-28,33-34,37-38H,15-18H2,1-6H3/t25-,26-,27+,28+,33-,34-,35+,36+/m1/s1.

What are the key properties of (1R,4R,7S,9R)-5-methyl-9-[(1R,4R,7S,9R)-5-methyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?

(1R,4R,7S,9R)-5-methyl-9-[(1R,4R,7S,9R)-5-methyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione has a molecular weight of 624.79 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,7S,9R)-5-methyl-9-[(1R,4R,7S,9R)-5-methyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is sourced from PubChem (CID 102127459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).