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

C26H36BN3O4 — CID 160799138

IUPACN-[(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
SMILESCC(C)C[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C26H36BN3O4/c1-18(2)14-20(27-33-25(3,4)26(5,6)34-27)16-23(31)21(15-19-10-8-7-9-11-19)30-24(32)22-17-28-12-13-29-22/h7-13,17-18,20-21H,14-16H2,1-6H3,(H,30,32)/t20-,21+/m1/s1
InChIKeyLNDKGMGHXITXQS-RTWAWAEBSA-N
MW465.40 g/mol
LogP4.29
Rot. Bonds10

About 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

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 (PubChem CID 160799138) has the molecular formula C26H36BN3O4 and a molecular weight of 465.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID160799138
Molecular FormulaC26H36BN3O4
Molecular Weight465.40 g/mol
Exact Mass465.28
IUPAC NameN-[(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
SMILESCC(C)C[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C26H36BN3O4/c1-18(2)14-20(27-33-25(3,4)26(5,6)34-27)16-23(31)21(15-19-10-8-7-9-11-19)30-24(32)22-17-28-12-13-29-22/h7-13,17-18,20-21H,14-16H2,1-6H3,(H,30,32)/t20-,21+/m1/s1
InChIKeyLNDKGMGHXITXQS-RTWAWAEBSA-N
XLogP4.29
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.40
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

N-[(2S)-7-methyl-3-oxo-1-phenyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-2-yl]pyrazine-2-carboxamide
CID 159222418
N-[5-(6',6'-dimethylspiro[1,3,2-dioxaborolane-4,3'-bicyclo[3.1.1]heptane]-2-yl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 159828307
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
N-[(2S,5R)-5-hydroxy-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 165039002
(4S)-4-(2-methoxy-2-oxoethyl)-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 147484400
N-[(2S,5R)-7-methyl-3-oxo-5-[(5R)-4-oxo-5-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3,2-dioxaborolan-2-yl]-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 148501897
N-[(2S,5R)-5-(hydroxymethyl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 58336678
N-[(2S,5R)-5-[5-(6-aminohexyl)-3,5-dimethyl-1,3,2-oxazaborolidin-2-yl]-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 58361543
[(4R)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid
CID 159714062
N-[(2S,5R)-7-methyl-5-[(7S)-7-methyl-4-oxo-1,3,6,2-dioxathiaborocan-2-yl]-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 148842687
N-[(2S,5R)-7-methyl-3-oxo-1-phenyl-5-[(5R,7R)-5,6,7-trimethyl-4-oxo-1,3,6,2-dioxazaborocan-2-yl]octan-2-yl]pyrazine-2-carboxamide
CID 147414347
N-[(5R)-5-[(4S)-4-[2-[(1R)-1-[(2-benzyl-4-oxo-4-pyrazin-2-ylbutanoyl)amino]-3-methylbutyl]-5-oxo-1,3,2-dioxaborolan-4-yl]-5-oxo-1,3,2-dioxaborolan-2-yl]-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 159152936

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 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?
The InChIKey is LNDKGMGHXITXQS-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H36BN3O4/c1-18(2)14-20(27-33-25(3,4)26(5,6)34-27)16-23(31)21(15-19-10-8-7-9-11-19)30-24(32)22-17-28-12-13-29-22/h7-13,17-18,20-21H,14-16H2,1-6H3,(H,30,32)/t20-,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 465.40 g/mol, XLogP of 4.29, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160799138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).