N-[(2S,5R)-5-(hydroxymethyl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide

C21H27N3O3 — CID 58336678

IUPACN-[(2S,5R)-5-(hydroxymethyl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
SMILESCC(C)C[C@@H](CO)CC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1
InChIInChI=1S/C21H27N3O3/c1-15(2)10-17(14-25)12-20(26)18(11-16-6-4-3-5-7-16)24-21(27)19-13-22-8-9-23-19/h3-9,13,15,17-18,25H,10-12,14H2,1-2H3,(H,24,27)/t17-,18+/m1/s1
InChIKeyIKOMOOCVEJOMOE-MSOLQXFVSA-N
MW369.47 g/mol
LogP2.43
Rot. Bonds10

About N-[(2S,5R)-5-(hydroxymethyl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide

N-[(2S,5R)-5-(hydroxymethyl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide (PubChem CID 58336678) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is N-[(2S,5R)-5-(hydroxymethyl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,5R)-5-(hydroxymethyl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
PubChem CID58336678
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC NameN-[(2S,5R)-5-(hydroxymethyl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
SMILESCC(C)C[C@@H](CO)CC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1
InChIInChI=1S/C21H27N3O3/c1-15(2)10-17(14-25)12-20(26)18(11-16-6-4-3-5-7-16)24-21(27)19-13-22-8-9-23-19/h3-9,13,15,17-18,25H,10-12,14H2,1-2H3,(H,24,27)/t17-,18+/m1/s1
InChIKeyIKOMOOCVEJOMOE-MSOLQXFVSA-N
XLogP2.43
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S,5R)-5-hydroxy-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 165039002
[(4R)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid
CID 159714062
N-[(2S,5R)-5-[ethyl(methyl)carbamoyl]-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 58336615
N-[(2S,5R)-7-methyl-3-oxo-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octan-2-yl]pyrazine-2-carboxamide
CID 160799138
[(1R)-1-[[(2R,5S)-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-phenyl-5-(pyrazine-2-carbonylamino)hexanoyl]amino]-3-methylbutyl]boronic acid
CID 147280744
[(1R)-1-[[(2R,5S)-2-benzyl-7-methyl-4-oxo-5-(pyrazine-2-carbonylamino)octanoyl]amino]-3-methylbutyl]boronic acid
CID 146983323
N-[(2S,5R)-5-(3,7-dioxo-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-1-yl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 159178582
methyl-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]borinic acid
CID 58700730
N-[(2S)-1-[[(2R)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 88930226
4-ethyl-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid
CID 146780510
[(4R,7S)-8-[4-[hydroxy(dimethyl)silyl]phenyl]-2-methyl-6-oxo-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid
CID 157226122
[(1R)-1-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 50899661

Frequently Asked Questions

What is the IUPAC name of N-[(2S,5R)-5-(hydroxymethyl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(2S,5R)-5-(hydroxymethyl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide (CID 58336678) is N-[(2S,5R)-5-(hydroxymethyl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(2S,5R)-5-(hydroxymethyl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(2S,5R)-5-(hydroxymethyl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide is CC(C)C[C@@H](CO)CC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1.
What is the InChIKey of N-[(2S,5R)-5-(hydroxymethyl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide?
The InChIKey is IKOMOOCVEJOMOE-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-15(2)10-17(14-25)12-20(26)18(11-16-6-4-3-5-7-16)24-21(27)19-13-22-8-9-23-19/h3-9,13,15,17-18,25H,10-12,14H2,1-2H3,(H,24,27)/t17-,18+/m1/s1.
What are the key properties of N-[(2S,5R)-5-(hydroxymethyl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide?
N-[(2S,5R)-5-(hydroxymethyl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide has a molecular weight of 369.47 g/mol, XLogP of 2.43, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,5R)-5-(hydroxymethyl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 58336678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).