(11S)-5-ethyl-8-methyl-6,9,13-trioxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

C26H36N6O5 — CID 133074913

IUPAC(11S)-5-ethyl-8-methyl-6,9,13-trioxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
SMILESCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCc2c(C)nn(C)c2C)CC(=O)N(C)CC1=O
InChIInChI=1S/C26H36N6O5/c1-6-32-13-14-37-22-10-8-7-9-20(22)25(35)28-21(15-23(33)30(4)16-24(32)34)26(36)27-12-11-19-17(2)29-31(5)18(19)3/h7-10,21H,6,11-16H2,1-5H3,(H,27,36)(H,28,35)/t21-/m0/s1
InChIKeyJCAKUXGEEQKJEH-NRFANRHFSA-N
MW512.61 g/mol
LogP0.58
Rot. Bonds5

About (11S)-5-ethyl-8-methyl-6,9,13-trioxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

(11S)-5-ethyl-8-methyl-6,9,13-trioxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (PubChem CID 133074913) has the molecular formula C26H36N6O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is (11S)-5-ethyl-8-methyl-6,9,13-trioxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.

Molecular Properties

Compound Name(11S)-5-ethyl-8-methyl-6,9,13-trioxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
PubChem CID133074913
Molecular FormulaC26H36N6O5
Molecular Weight512.61 g/mol
Exact Mass512.27
IUPAC Name(11S)-5-ethyl-8-methyl-6,9,13-trioxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
SMILESCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCc2c(C)nn(C)c2C)CC(=O)N(C)CC1=O
InChIInChI=1S/C26H36N6O5/c1-6-32-13-14-37-22-10-8-7-9-20(22)25(35)28-21(15-23(33)30(4)16-24(32)34)26(36)27-12-11-19-17(2)29-31(5)18(19)3/h7-10,21H,6,11-16H2,1-5H3,(H,27,36)(H,28,35)/t21-/m0/s1
InChIKeyJCAKUXGEEQKJEH-NRFANRHFSA-N
XLogP0.58
TPSA125.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (11S)-5-ethyl-8-methyl-6,9,13-trioxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide with MolForge

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Related Compounds

(4R,12S)-8-methyl-6,9,14-trioxo-4-propan-2-yl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133076133
(4R,7S,11S)-4-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133077551
(11S)-8-benzyl-5-ethyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133075936
(12S)-9-methyl-N-(2-methylpropyl)-10,14-dioxo-2-oxa-9,13-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 155998858
(7S,11S)-N-[2-(4-fluorophenyl)ethyl]-5-methyl-6,9,13-trioxo-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078726
(11S)-5,8-dimethyl-6,9,13-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133075455
(7R,14S)-11-methyl-N-(3-morpholin-4-ylpropyl)-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133075925
(12S)-5-methyl-6,10,14-trioxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-oxa-5,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133075276
(7R,11S)-5-methyl-6,9,13-trioxo-N-(3-phenylpropyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133077407
(7R,11S)-N-(2-ethoxyethyl)-5-methyl-6,9,13-trioxo-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078858
(4R,14S)-11-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-9,12,16-trioxo-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
CID 133076995
(11S)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-5,8-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133076058

Frequently Asked Questions

What is the IUPAC name of (11S)-5-ethyl-8-methyl-6,9,13-trioxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
The IUPAC name of (11S)-5-ethyl-8-methyl-6,9,13-trioxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (CID 133074913) is (11S)-5-ethyl-8-methyl-6,9,13-trioxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.
What is the SMILES notation for (11S)-5-ethyl-8-methyl-6,9,13-trioxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
The canonical SMILES for (11S)-5-ethyl-8-methyl-6,9,13-trioxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCc2c(C)nn(C)c2C)CC(=O)N(C)CC1=O.
What is the InChIKey of (11S)-5-ethyl-8-methyl-6,9,13-trioxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
The InChIKey is JCAKUXGEEQKJEH-NRFANRHFSA-N. The full InChI is InChI=1S/C26H36N6O5/c1-6-32-13-14-37-22-10-8-7-9-20(22)25(35)28-21(15-23(33)30(4)16-24(32)34)26(36)27-12-11-19-17(2)29-31(5)18(19)3/h7-10,21H,6,11-16H2,1-5H3,(H,27,36)(H,28,35)/t21-/m0/s1.
What are the key properties of (11S)-5-ethyl-8-methyl-6,9,13-trioxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
(11S)-5-ethyl-8-methyl-6,9,13-trioxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-5-ethyl-8-methyl-6,9,13-trioxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is sourced from PubChem (CID 133074913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).