(7S,11S)-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

C26H34N6O5 — CID 133077093

IUPAC(7S,11S)-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
SMILESCC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)NCCc2cnccn2)NC(=O)c2ccccc2OCCN(C)C1=O
InChIInChI=1S/C26H34N6O5/c1-17(2)14-21-26(36)32(3)12-13-37-22-7-5-4-6-19(22)24(34)31-20(15-23(33)30-21)25(35)29-9-8-18-16-27-10-11-28-18/h4-7,10-11,16-17,20-21H,8-9,12-15H2,1-3H3,(H,29,35)(H,30,33)(H,31,34)/t20-,21-/m0/s1
InChIKeyJKDVJOLFKKJUAV-SFTDATJTSA-N
MW510.60 g/mol
LogP0.71
Rot. Bonds6

About (7S,11S)-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

(7S,11S)-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (PubChem CID 133077093) has the molecular formula C26H34N6O5 and a molecular weight of 510.60 g/mol. Its IUPAC name is (7S,11S)-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.

Molecular Properties

Compound Name(7S,11S)-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
PubChem CID133077093
Molecular FormulaC26H34N6O5
Molecular Weight510.60 g/mol
Exact Mass510.26
IUPAC Name(7S,11S)-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
SMILESCC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)NCCc2cnccn2)NC(=O)c2ccccc2OCCN(C)C1=O
InChIInChI=1S/C26H34N6O5/c1-17(2)14-21-26(36)32(3)12-13-37-22-7-5-4-6-19(22)24(34)31-20(15-23(33)30-21)25(35)29-9-8-18-16-27-10-11-28-18/h4-7,10-11,16-17,20-21H,8-9,12-15H2,1-3H3,(H,29,35)(H,30,33)(H,31,34)/t20-,21-/m0/s1
InChIKeyJKDVJOLFKKJUAV-SFTDATJTSA-N
XLogP0.71
TPSA142.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (7S,11S)-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7R,11S)-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133077143
(4R,10S,14S)-10-(2-methylpropyl)-9,12,16-trioxo-N-(2-pyrazin-2-ylethyl)-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
CID 133076012
(7S,11S)-N-(cyclopropylmethyl)-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133074804
(7R,11S)-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-[2-(2-propan-2-ylphenoxy)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133075405
(7S,11S)-N-[2-(3-methoxyphenoxy)ethyl]-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078710
(11S,15S)-9-methyl-11-(2-methylpropyl)-10,13,17-trioxo-N-propyl-2-oxa-9,12,16-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 155998831
(7S,12S)-N-[2-(4-fluorophenoxy)ethyl]-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133080067
(4S,12R,18S)-14-methyl-18-(2-methylpropyl)-2,7,13,16-tetraoxo-N-(2-pyrazin-2-ylethyl)-20-oxa-3,8,14,17-tetrazatricyclo[19.4.0.08,12]pentacosa-1(25),21,23-triene-4-carboxamide
CID 133074042
(7R,11S)-11-(4-benzylpiperidine-1-carbonyl)-5-methyl-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133078114
(7S,11S)-11-[3-(hydroxymethyl)piperidine-1-carbonyl]-5-methyl-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133078463
(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)-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-[[4-[(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 133077280

Frequently Asked Questions

What is the IUPAC name of (7S,11S)-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
The IUPAC name of (7S,11S)-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (CID 133077093) is (7S,11S)-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.
What is the SMILES notation for (7S,11S)-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
The canonical SMILES for (7S,11S)-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)NCCc2cnccn2)NC(=O)c2ccccc2OCCN(C)C1=O.
What is the InChIKey of (7S,11S)-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
The InChIKey is JKDVJOLFKKJUAV-SFTDATJTSA-N. The full InChI is InChI=1S/C26H34N6O5/c1-17(2)14-21-26(36)32(3)12-13-37-22-7-5-4-6-19(22)24(34)31-20(15-23(33)30-21)25(35)29-9-8-18-16-27-10-11-28-18/h4-7,10-11,16-17,20-21H,8-9,12-15H2,1-3H3,(H,29,35)(H,30,33)(H,31,34)/t20-,21-/m0/s1.
What are the key properties of (7S,11S)-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
(7S,11S)-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide has a molecular weight of 510.60 g/mol, XLogP of 0.71, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,11S)-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is sourced from PubChem (CID 133077093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).