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

C25H32BN3O5S — CID 148842687

IUPACN-[(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
SMILESCC(C)C[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B1OC[C@H](C)SCC(=O)O1
InChIInChI=1S/C25H32BN3O5S/c1-17(2)11-20(26-33-15-18(3)35-16-24(31)34-26)13-23(30)21(12-19-7-5-4-6-8-19)29-25(32)22-14-27-9-10-28-22/h4-10,14,17-18,20-21H,11-13,15-16H2,1-3H3,(H,29,32)/t18-,20+,21-/m0/s1
InChIKeyOVVVTSISCGFFFP-TYPHKJRUSA-N
MW497.43 g/mol
LogP3.38
Rot. Bonds10

About 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

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 (PubChem CID 148842687) has the molecular formula C25H32BN3O5S and a molecular weight of 497.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID148842687
Molecular FormulaC25H32BN3O5S
Molecular Weight497.43 g/mol
Exact Mass497.22
IUPAC NameN-[(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
SMILESCC(C)C[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B1OC[C@H](C)SCC(=O)O1
InChIInChI=1S/C25H32BN3O5S/c1-17(2)11-20(26-33-15-18(3)35-16-24(31)34-26)13-23(30)21(12-19-7-5-4-6-8-19)29-25(32)22-14-27-9-10-28-22/h4-10,14,17-18,20-21H,11-13,15-16H2,1-3H3,(H,29,32)/t18-,20+,21-/m0/s1
InChIKeyOVVVTSISCGFFFP-TYPHKJRUSA-N
XLogP3.38
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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)-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
(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-hydroxy-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 165039002
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
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
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
[(4R)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid
CID 159714062
N-[(2S,5R)-5-(hydroxymethyl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 58336678
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B1OC[C@H](C)SCC(=O)O1.
What is the InChIKey of 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?
The InChIKey is OVVVTSISCGFFFP-TYPHKJRUSA-N. The full InChI is InChI=1S/C25H32BN3O5S/c1-17(2)11-20(26-33-15-18(3)35-16-24(31)34-26)13-23(30)21(12-19-7-5-4-6-8-19)29-25(32)22-14-27-9-10-28-22/h4-10,14,17-18,20-21H,11-13,15-16H2,1-3H3,(H,29,32)/t18-,20+,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 497.43 g/mol, XLogP of 3.38, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 148842687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).