(2S,5S,8S,11R)-11-benzyl-4-(2-methoxyacetyl)-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione

C25H33N7O5 — CID 131944491

About (2S,5S,8S,11R)-11-benzyl-4-(2-methoxyacetyl)-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione

(2S,5S,8S,11R)-11-benzyl-4-(2-methoxyacetyl)-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione (PubChem CID 131944491) has the molecular formula C25H33N7O5 and a molecular weight of 511.58 g/mol. Its IUPAC name is (2S,5S,8S,11R)-11-benzyl-4-(2-methoxyacetyl)-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione.

Molecular Properties

• Compound Name: (2S,5S,8S,11R)-11-benzyl-4-(2-methoxyacetyl)-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
• PubChem CID: 131944491
• Molecular Formula: C25H33N7O5
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.25
• IUPAC Name: (2S,5S,8S,11R)-11-benzyl-4-(2-methoxyacetyl)-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
• SMILES: COCC(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1cn2nn1
• InChI: InChI=1S/C25H33N7O5/c1-15(2)22-25(36)27-19(9-16-7-5-4-6-8-16)23(34)26-11-17-12-32(30-29-17)18-10-20(24(35)28-22)31(13-18)21(33)14-37-3/h4-8,12,15,18-20,22H,9-11,13-14H2,1-3H3,(H,26,34)(H,27,36)(H,28,35)/t18-,19+,20-,22-/m0/s1
• InChIKey: DILCKTHJDVYHIP-IIZPIQPGSA-N
• XLogP: -0.44
• TPSA: 147.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,11R)-11-benzyl-4-(2-methoxyacetyl)-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione?

The IUPAC name of (2S,5S,8S,11R)-11-benzyl-4-(2-methoxyacetyl)-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione (CID 131944491) is (2S,5S,8S,11R)-11-benzyl-4-(2-methoxyacetyl)-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione.

What is the SMILES notation for (2S,5S,8S,11R)-11-benzyl-4-(2-methoxyacetyl)-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione?

The canonical SMILES for (2S,5S,8S,11R)-11-benzyl-4-(2-methoxyacetyl)-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione is COCC(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1cn2nn1.

What is the InChIKey of (2S,5S,8S,11R)-11-benzyl-4-(2-methoxyacetyl)-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione?

The InChIKey is DILCKTHJDVYHIP-IIZPIQPGSA-N. The full InChI is InChI=1S/C25H33N7O5/c1-15(2)22-25(36)27-19(9-16-7-5-4-6-8-16)23(34)26-11-17-12-32(30-29-17)18-10-20(24(35)28-22)31(13-18)21(33)14-37-3/h4-8,12,15,18-20,22H,9-11,13-14H2,1-3H3,(H,26,34)(H,27,36)(H,28,35)/t18-,19+,20-,22-/m0/s1.

What are the key properties of (2S,5S,8S,11R)-11-benzyl-4-(2-methoxyacetyl)-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione?

(2S,5S,8S,11R)-11-benzyl-4-(2-methoxyacetyl)-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione has a molecular weight of 511.58 g/mol, XLogP of -0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,8S,11R)-11-benzyl-4-(2-methoxyacetyl)-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione is sourced from PubChem (CID 131944491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).