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

C28H42N4O5 — CID 155998810

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

(7S,11S)-5-butyl-7-(2-methylpropyl)-11-(piperidine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione (PubChem CID 155998810) has the molecular formula C28H42N4O5 and a molecular weight of 514.67 g/mol. Its IUPAC name is (7S,11S)-5-butyl-7-(2-methylpropyl)-11-(piperidine-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-butyl-7-(2-methylpropyl)-11-(piperidine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
• PubChem CID: 155998810
• Molecular Formula: C28H42N4O5
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.32
• IUPAC Name: (7S,11S)-5-butyl-7-(2-methylpropyl)-11-(piperidine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
• SMILES: CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N[C@@H](CC(C)C)C1=O
• InChI: InChI=1S/C28H42N4O5/c1-4-5-13-32-16-17-37-24-12-8-7-11-21(24)26(34)30-23(28(36)31-14-9-6-10-15-31)19-25(33)29-22(27(32)35)18-20(2)3/h7-8,11-12,20,22-23H,4-6,9-10,13-19H2,1-3H3,(H,29,33)(H,30,34)/t22-,23-/m0/s1
• InChIKey: QGMWXZJUQAWDKH-GOTSBHOMSA-N
• XLogP: 2.74
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (7S,11S)-5-butyl-7-(2-methylpropyl)-11-(piperidine-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-butyl-7-(2-methylpropyl)-11-(piperidine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione (CID 155998810) is (7S,11S)-5-butyl-7-(2-methylpropyl)-11-(piperidine-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-butyl-7-(2-methylpropyl)-11-(piperidine-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-butyl-7-(2-methylpropyl)-11-(piperidine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione is CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N[C@@H](CC(C)C)C1=O.

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

The InChIKey is QGMWXZJUQAWDKH-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H42N4O5/c1-4-5-13-32-16-17-37-24-12-8-7-11-21(24)26(34)30-23(28(36)31-14-9-6-10-15-31)19-25(33)29-22(27(32)35)18-20(2)3/h7-8,11-12,20,22-23H,4-6,9-10,13-19H2,1-3H3,(H,29,33)(H,30,34)/t22-,23-/m0/s1.

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

(7S,11S)-5-butyl-7-(2-methylpropyl)-11-(piperidine-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 514.67 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,11S)-5-butyl-7-(2-methylpropyl)-11-(piperidine-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 155998810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).