(2R,6S,9S,15R)-9-benzyl-13-(2-methoxyethyl)-15-(2-methylpropyl)-4-(6-methylpyridine-3-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone

C39H48N6O7 — CID 131892889

About (2R,6S,9S,15R)-9-benzyl-13-(2-methoxyethyl)-15-(2-methylpropyl)-4-(6-methylpyridine-3-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone

(2R,6S,9S,15R)-9-benzyl-13-(2-methoxyethyl)-15-(2-methylpropyl)-4-(6-methylpyridine-3-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone (PubChem CID 131892889) has the molecular formula C39H48N6O7 and a molecular weight of 712.85 g/mol. Its IUPAC name is (2R,6S,9S,15R)-9-benzyl-13-(2-methoxyethyl)-15-(2-methylpropyl)-4-(6-methylpyridine-3-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone.

Molecular Properties

• Compound Name: (2R,6S,9S,15R)-9-benzyl-13-(2-methoxyethyl)-15-(2-methylpropyl)-4-(6-methylpyridine-3-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone
• PubChem CID: 131892889
• Molecular Formula: C39H48N6O7
• Molecular Weight: 712.85 g/mol
• Exact Mass: 712.36
• IUPAC Name: (2R,6S,9S,15R)-9-benzyl-13-(2-methoxyethyl)-15-(2-methylpropyl)-4-(6-methylpyridine-3-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone
• SMILES: COCCN1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2CN(C(=O)c3ccc(C)nc3)C[C@H]2c2cccc(c2)OCC(=O)N[C@H](CC(C)C)C1=O
• InChI: InChI=1S/C39H48N6O7/c1-25(2)17-33-39(50)44(15-16-51-4)23-35(46)41-32(18-27-9-6-5-7-10-27)37(48)43-34-22-45(38(49)29-14-13-26(3)40-20-29)21-31(34)28-11-8-12-30(19-28)52-24-36(47)42-33/h5-14,19-20,25,31-34H,15-18,21-24H2,1-4H3,(H,41,46)(H,42,47)(H,43,48)/t31-,32-,33+,34+/m0/s1
• InChIKey: XKOJTVNVLMHEHC-PSWJWLENSA-N
• XLogP: 2.24
• TPSA: 159.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	712.85
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,6S,9S,15R)-9-benzyl-13-(2-methoxyethyl)-15-(2-methylpropyl)-4-(6-methylpyridine-3-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone?

The IUPAC name of (2R,6S,9S,15R)-9-benzyl-13-(2-methoxyethyl)-15-(2-methylpropyl)-4-(6-methylpyridine-3-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone (CID 131892889) is (2R,6S,9S,15R)-9-benzyl-13-(2-methoxyethyl)-15-(2-methylpropyl)-4-(6-methylpyridine-3-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone.

What is the SMILES notation for (2R,6S,9S,15R)-9-benzyl-13-(2-methoxyethyl)-15-(2-methylpropyl)-4-(6-methylpyridine-3-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone?

The canonical SMILES for (2R,6S,9S,15R)-9-benzyl-13-(2-methoxyethyl)-15-(2-methylpropyl)-4-(6-methylpyridine-3-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone is COCCN1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2CN(C(=O)c3ccc(C)nc3)C[C@H]2c2cccc(c2)OCC(=O)N[C@H](CC(C)C)C1=O.

What is the InChIKey of (2R,6S,9S,15R)-9-benzyl-13-(2-methoxyethyl)-15-(2-methylpropyl)-4-(6-methylpyridine-3-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone?

The InChIKey is XKOJTVNVLMHEHC-PSWJWLENSA-N. The full InChI is InChI=1S/C39H48N6O7/c1-25(2)17-33-39(50)44(15-16-51-4)23-35(46)41-32(18-27-9-6-5-7-10-27)37(48)43-34-22-45(38(49)29-14-13-26(3)40-20-29)21-31(34)28-11-8-12-30(19-28)52-24-36(47)42-33/h5-14,19-20,25,31-34H,15-18,21-24H2,1-4H3,(H,41,46)(H,42,47)(H,43,48)/t31-,32-,33+,34+/m0/s1.

What are the key properties of (2R,6S,9S,15R)-9-benzyl-13-(2-methoxyethyl)-15-(2-methylpropyl)-4-(6-methylpyridine-3-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone?

(2R,6S,9S,15R)-9-benzyl-13-(2-methoxyethyl)-15-(2-methylpropyl)-4-(6-methylpyridine-3-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone has a molecular weight of 712.85 g/mol, XLogP of 2.24, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6S,9S,15R)-9-benzyl-13-(2-methoxyethyl)-15-(2-methylpropyl)-4-(6-methylpyridine-3-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone is sourced from PubChem (CID 131892889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).