(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

C28H36N6O5 — CID 133076012

IUPAC(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
SMILESCC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)NCCc2cnccn2)NC(=O)c2ccccc2OC[C@H]2CCCN2C1=O
InChIInChI=1S/C28H36N6O5/c1-18(2)14-23-28(38)34-13-5-6-20(34)17-39-24-8-4-3-7-21(24)26(36)33-22(15-25(35)32-23)27(37)31-10-9-19-16-29-11-12-30-19/h3-4,7-8,11-12,16,18,20,22-23H,5-6,9-10,13-15,17H2,1-2H3,(H,31,37)(H,32,35)(H,33,36)/t20-,22+,23+/m1/s1
InChIKeyCGLWXVMXPOSFLO-PUHATCMVSA-N
MW536.63 g/mol
LogP1.24
Rot. Bonds6

About (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

(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 (PubChem CID 133076012) has the molecular formula C28H36N6O5 and a molecular weight of 536.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133076012
Molecular FormulaC28H36N6O5
Molecular Weight536.63 g/mol
Exact Mass536.27
IUPAC Name(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
SMILESCC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)NCCc2cnccn2)NC(=O)c2ccccc2OC[C@H]2CCCN2C1=O
InChIInChI=1S/C28H36N6O5/c1-18(2)14-23-28(38)34-13-5-6-20(34)17-39-24-8-4-3-7-21(24)26(36)33-22(15-25(35)32-23)27(37)31-10-9-19-16-29-11-12-30-19/h3-4,7-8,11-12,16,18,20,22-23H,5-6,9-10,13-15,17H2,1-2H3,(H,31,37)(H,32,35)(H,33,36)/t20-,22+,23+/m1/s1
InChIKeyCGLWXVMXPOSFLO-PUHATCMVSA-N
XLogP1.24
TPSA142.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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)-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
(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,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
(4R,10S,14S)-10-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-9,12,16-trioxo-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
CID 133074290
(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)-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
(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
(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
(4R,7R,11S)-N-[2-(4-fluorophenyl)ethyl]-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133077485
(4S,10R,14S)-N-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
CID 133074576

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)NCCc2cnccn2)NC(=O)c2ccccc2OC[C@H]2CCCN2C1=O.
What is the InChIKey of (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?
The InChIKey is CGLWXVMXPOSFLO-PUHATCMVSA-N. The full InChI is InChI=1S/C28H36N6O5/c1-18(2)14-23-28(38)34-13-5-6-20(34)17-39-24-8-4-3-7-21(24)26(36)33-22(15-25(35)32-23)27(37)31-10-9-19-16-29-11-12-30-19/h3-4,7-8,11-12,16,18,20,22-23H,5-6,9-10,13-15,17H2,1-2H3,(H,31,37)(H,32,35)(H,33,36)/t20-,22+,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 536.63 g/mol, XLogP of 1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133076012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).