(7S,11S)-5-ethyl-7-(2-methylpropyl)-11-(pyrrolidine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione

C25H36N4O5 — CID 133078346

About (7S,11S)-5-ethyl-7-(2-methylpropyl)-11-(pyrrolidine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione

(7S,11S)-5-ethyl-7-(2-methylpropyl)-11-(pyrrolidine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione (PubChem CID 133078346) has the molecular formula C25H36N4O5 and a molecular weight of 472.59 g/mol. Its IUPAC name is (7S,11S)-5-ethyl-7-(2-methylpropyl)-11-(pyrrolidine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione.

Molecular Properties

• Compound Name: (7S,11S)-5-ethyl-7-(2-methylpropyl)-11-(pyrrolidine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
• PubChem CID: 133078346
• Molecular Formula: C25H36N4O5
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.27
• IUPAC Name: (7S,11S)-5-ethyl-7-(2-methylpropyl)-11-(pyrrolidine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
• SMILES: CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)N2CCCC2)CC(=O)N[C@@H](CC(C)C)C1=O
• InChI: InChI=1S/C25H36N4O5/c1-4-28-13-14-34-21-10-6-5-9-18(21)23(31)27-20(25(33)29-11-7-8-12-29)16-22(30)26-19(24(28)32)15-17(2)3/h5-6,9-10,17,19-20H,4,7-8,11-16H2,1-3H3,(H,26,30)(H,27,31)/t19-,20-/m0/s1
• InChIKey: YZYSEOMRCGXEIZ-PMACEKPBSA-N
• XLogP: 1.57
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (7S,11S)-5-ethyl-7-(2-methylpropyl)-11-(pyrrolidine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione?

The IUPAC name of (7S,11S)-5-ethyl-7-(2-methylpropyl)-11-(pyrrolidine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione (CID 133078346) is (7S,11S)-5-ethyl-7-(2-methylpropyl)-11-(pyrrolidine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione.

What is the SMILES notation for (7S,11S)-5-ethyl-7-(2-methylpropyl)-11-(pyrrolidine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione?

The canonical SMILES for (7S,11S)-5-ethyl-7-(2-methylpropyl)-11-(pyrrolidine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione is CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)N2CCCC2)CC(=O)N[C@@H](CC(C)C)C1=O.

What is the InChIKey of (7S,11S)-5-ethyl-7-(2-methylpropyl)-11-(pyrrolidine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione?

The InChIKey is YZYSEOMRCGXEIZ-PMACEKPBSA-N. The full InChI is InChI=1S/C25H36N4O5/c1-4-28-13-14-34-21-10-6-5-9-18(21)23(31)27-20(25(33)29-11-7-8-12-29)16-22(30)26-19(24(28)32)15-17(2)3/h5-6,9-10,17,19-20H,4,7-8,11-16H2,1-3H3,(H,26,30)(H,27,31)/t19-,20-/m0/s1.

What are the key properties of (7S,11S)-5-ethyl-7-(2-methylpropyl)-11-(pyrrolidine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione?

(7S,11S)-5-ethyl-7-(2-methylpropyl)-11-(pyrrolidine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione has a molecular weight of 472.59 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,11S)-5-ethyl-7-(2-methylpropyl)-11-(pyrrolidine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione is sourced from PubChem (CID 133078346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).