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

C36H49N5O8 — CID 135119365

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

(2S,6R,9S,15R)-9-benzyl-13-(2-methoxyethyl)-4-(3-methoxypropanoyl)-15-(2-methylpropyl)-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 135119365) has the molecular formula C36H49N5O8 and a molecular weight of 679.82 g/mol. Its IUPAC name is (2S,6R,9S,15R)-9-benzyl-13-(2-methoxyethyl)-4-(3-methoxypropanoyl)-15-(2-methylpropyl)-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: (2S,6R,9S,15R)-9-benzyl-13-(2-methoxyethyl)-4-(3-methoxypropanoyl)-15-(2-methylpropyl)-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: 135119365
• Molecular Formula: C36H49N5O8
• Molecular Weight: 679.82 g/mol
• Exact Mass: 679.36
• IUPAC Name: (2S,6R,9S,15R)-9-benzyl-13-(2-methoxyethyl)-4-(3-methoxypropanoyl)-15-(2-methylpropyl)-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: COCCC(=O)N1C[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)CN(CCOC)C(=O)[C@@H](CC(C)C)NC(=O)COc3cccc(c3)[C@H]2C1
• InChI: InChI=1S/C36H49N5O8/c1-24(2)17-30-36(46)40(14-16-48-4)22-32(42)37-29(18-25-9-6-5-7-10-25)35(45)39-31-21-41(34(44)13-15-47-3)20-28(31)26-11-8-12-27(19-26)49-23-33(43)38-30/h5-12,19,24,28-31H,13-18,20-23H2,1-4H3,(H,37,42)(H,38,43)(H,39,45)/t28-,29+,30-,31+/m1/s1
• InChIKey: KDALUIYIEVXHIX-ITGKQZKFSA-N
• XLogP: 1.26
• TPSA: 155.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.82
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,6R,9S,15R)-9-benzyl-13-(2-methoxyethyl)-4-(3-methoxypropanoyl)-15-(2-methylpropyl)-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 (2S,6R,9S,15R)-9-benzyl-13-(2-methoxyethyl)-4-(3-methoxypropanoyl)-15-(2-methylpropyl)-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 135119365) is (2S,6R,9S,15R)-9-benzyl-13-(2-methoxyethyl)-4-(3-methoxypropanoyl)-15-(2-methylpropyl)-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 (2S,6R,9S,15R)-9-benzyl-13-(2-methoxyethyl)-4-(3-methoxypropanoyl)-15-(2-methylpropyl)-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 (2S,6R,9S,15R)-9-benzyl-13-(2-methoxyethyl)-4-(3-methoxypropanoyl)-15-(2-methylpropyl)-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 COCCC(=O)N1C[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)CN(CCOC)C(=O)[C@@H](CC(C)C)NC(=O)COc3cccc(c3)[C@H]2C1.

What is the InChIKey of (2S,6R,9S,15R)-9-benzyl-13-(2-methoxyethyl)-4-(3-methoxypropanoyl)-15-(2-methylpropyl)-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 KDALUIYIEVXHIX-ITGKQZKFSA-N. The full InChI is InChI=1S/C36H49N5O8/c1-24(2)17-30-36(46)40(14-16-48-4)22-32(42)37-29(18-25-9-6-5-7-10-25)35(45)39-31-21-41(34(44)13-15-47-3)20-28(31)26-11-8-12-27(19-26)49-23-33(43)38-30/h5-12,19,24,28-31H,13-18,20-23H2,1-4H3,(H,37,42)(H,38,43)(H,39,45)/t28-,29+,30-,31+/m1/s1.

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

(2S,6R,9S,15R)-9-benzyl-13-(2-methoxyethyl)-4-(3-methoxypropanoyl)-15-(2-methylpropyl)-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 679.82 g/mol, XLogP of 1.26, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R,9S,15R)-9-benzyl-13-(2-methoxyethyl)-4-(3-methoxypropanoyl)-15-(2-methylpropyl)-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 135119365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).