(4R,12S)-8-methyl-6,9,14-trioxo-4-propan-2-yl-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide

C26H34N6O5 — CID 133079961

IUPAC(4R,12S)-8-methyl-6,9,14-trioxo-4-propan-2-yl-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
SMILESCC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCc2cnccn2)CCC(=O)N(C)CC(=O)N1
InChIInChI=1S/C26H34N6O5/c1-17(2)21-16-37-22-7-5-4-6-19(22)25(35)31-20(8-9-24(34)32(3)15-23(33)30-21)26(36)29-11-10-18-14-27-12-13-28-18/h4-7,12-14,17,20-21H,8-11,15-16H2,1-3H3,(H,29,36)(H,30,33)(H,31,35)/t20-,21-/m0/s1
InChIKeyKLJONMJNSIIZPE-SFTDATJTSA-N
MW510.60 g/mol
LogP0.71
Rot. Bonds5

About (4R,12S)-8-methyl-6,9,14-trioxo-4-propan-2-yl-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide

(4R,12S)-8-methyl-6,9,14-trioxo-4-propan-2-yl-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (PubChem CID 133079961) has the molecular formula C26H34N6O5 and a molecular weight of 510.60 g/mol. Its IUPAC name is (4R,12S)-8-methyl-6,9,14-trioxo-4-propan-2-yl-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide.

Molecular Properties

Compound Name(4R,12S)-8-methyl-6,9,14-trioxo-4-propan-2-yl-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
PubChem CID133079961
Molecular FormulaC26H34N6O5
Molecular Weight510.60 g/mol
Exact Mass510.26
IUPAC Name(4R,12S)-8-methyl-6,9,14-trioxo-4-propan-2-yl-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
SMILESCC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCc2cnccn2)CCC(=O)N(C)CC(=O)N1
InChIInChI=1S/C26H34N6O5/c1-17(2)21-16-37-22-7-5-4-6-19(22)25(35)31-20(8-9-24(34)32(3)15-23(33)30-21)26(36)29-11-10-18-14-27-12-13-28-18/h4-7,12-14,17,20-21H,8-11,15-16H2,1-3H3,(H,29,36)(H,30,33)(H,31,35)/t20-,21-/m0/s1
InChIKeyKLJONMJNSIIZPE-SFTDATJTSA-N
XLogP0.71
TPSA142.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
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 (4R,12S)-8-methyl-6,9,14-trioxo-4-propan-2-yl-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-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
(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
(4R,7S,12S)-7-benzyl-6,9,14-trioxo-4-propan-2-yl-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133078264
(4R,12S)-N-[2-(4-chlorophenoxy)ethyl]-8-methyl-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133076714
(4R,13S)-8,8-dimethyl-6,10,15-trioxo-4-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133077479
(4R,7S,12S)-7-(2-methylpropyl)-6,9,14-trioxo-4-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 155991396
(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
(4R,12S)-8-benzyl-N-[2-(4-fluorophenoxy)ethyl]-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133077273
(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
(4S,11S,14R,17S)-17-methyl-2,6,12,15-tetraoxo-14-propan-2-yl-N-(2-pyrazin-2-ylethyl)-19-oxa-3,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-4-carboxamide
CID 133076073
(4R,13S)-6,10,15-trioxo-N-(2-piperidin-1-ylethyl)-4-propan-2-yl-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133076155
(4R,7S,11S)-7-(3-amino-3-oxopropyl)-4-methyl-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 133074826

Frequently Asked Questions

What is the IUPAC name of (4R,12S)-8-methyl-6,9,14-trioxo-4-propan-2-yl-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?
The IUPAC name of (4R,12S)-8-methyl-6,9,14-trioxo-4-propan-2-yl-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (CID 133079961) is (4R,12S)-8-methyl-6,9,14-trioxo-4-propan-2-yl-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide.
What is the SMILES notation for (4R,12S)-8-methyl-6,9,14-trioxo-4-propan-2-yl-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?
The canonical SMILES for (4R,12S)-8-methyl-6,9,14-trioxo-4-propan-2-yl-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide is CC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCc2cnccn2)CCC(=O)N(C)CC(=O)N1.
What is the InChIKey of (4R,12S)-8-methyl-6,9,14-trioxo-4-propan-2-yl-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?
The InChIKey is KLJONMJNSIIZPE-SFTDATJTSA-N. The full InChI is InChI=1S/C26H34N6O5/c1-17(2)21-16-37-22-7-5-4-6-19(22)25(35)31-20(8-9-24(34)32(3)15-23(33)30-21)26(36)29-11-10-18-14-27-12-13-28-18/h4-7,12-14,17,20-21H,8-11,15-16H2,1-3H3,(H,29,36)(H,30,33)(H,31,35)/t20-,21-/m0/s1.
What are the key properties of (4R,12S)-8-methyl-6,9,14-trioxo-4-propan-2-yl-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?
(4R,12S)-8-methyl-6,9,14-trioxo-4-propan-2-yl-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide has a molecular weight of 510.60 g/mol, XLogP of 0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,12S)-8-methyl-6,9,14-trioxo-4-propan-2-yl-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide is sourced from PubChem (CID 133079961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).