(7S,11S)-5-butyl-7-(2-methylpropyl)-11-(4-morpholin-4-ylpiperidine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione

C32H49N5O6 — CID 155995929

About (7S,11S)-5-butyl-7-(2-methylpropyl)-11-(4-morpholin-4-ylpiperidine-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-(4-morpholin-4-ylpiperidine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione (PubChem CID 155995929) has the molecular formula C32H49N5O6 and a molecular weight of 599.77 g/mol. Its IUPAC name is (7S,11S)-5-butyl-7-(2-methylpropyl)-11-(4-morpholin-4-ylpiperidine-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-(4-morpholin-4-ylpiperidine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
• PubChem CID: 155995929
• Molecular Formula: C32H49N5O6
• Molecular Weight: 599.77 g/mol
• Exact Mass: 599.37
• IUPAC Name: (7S,11S)-5-butyl-7-(2-methylpropyl)-11-(4-morpholin-4-ylpiperidine-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)N2CCC(N3CCOCC3)CC2)CC(=O)N[C@@H](CC(C)C)C1=O
• InChI: InChI=1S/C32H49N5O6/c1-4-5-12-36-17-20-43-28-9-7-6-8-25(28)30(39)34-27(22-29(38)33-26(31(36)40)21-23(2)3)32(41)37-13-10-24(11-14-37)35-15-18-42-19-16-35/h6-9,23-24,26-27H,4-5,10-22H2,1-3H3,(H,33,38)(H,34,39)/t26-,27-/m0/s1
• InChIKey: AWKWGAFQNMPAGF-SVBPBHIXSA-N
• XLogP: 2.05
• TPSA: 120.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.77
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7S,11S)-5-butyl-7-(2-methylpropyl)-11-(4-morpholin-4-ylpiperidine-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-(4-morpholin-4-ylpiperidine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione (CID 155995929) is (7S,11S)-5-butyl-7-(2-methylpropyl)-11-(4-morpholin-4-ylpiperidine-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-(4-morpholin-4-ylpiperidine-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-(4-morpholin-4-ylpiperidine-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)N2CCC(N3CCOCC3)CC2)CC(=O)N[C@@H](CC(C)C)C1=O.

What is the InChIKey of (7S,11S)-5-butyl-7-(2-methylpropyl)-11-(4-morpholin-4-ylpiperidine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione?

The InChIKey is AWKWGAFQNMPAGF-SVBPBHIXSA-N. The full InChI is InChI=1S/C32H49N5O6/c1-4-5-12-36-17-20-43-28-9-7-6-8-25(28)30(39)34-27(22-29(38)33-26(31(36)40)21-23(2)3)32(41)37-13-10-24(11-14-37)35-15-18-42-19-16-35/h6-9,23-24,26-27H,4-5,10-22H2,1-3H3,(H,33,38)(H,34,39)/t26-,27-/m0/s1.

What are the key properties of (7S,11S)-5-butyl-7-(2-methylpropyl)-11-(4-morpholin-4-ylpiperidine-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-(4-morpholin-4-ylpiperidine-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 599.77 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,11S)-5-butyl-7-(2-methylpropyl)-11-(4-morpholin-4-ylpiperidine-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 155995929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).