N-[(2S)-1-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4,8-dioxo-1,3,6,2-trioxaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide

C25H31BN4O7 — CID 140759207

IUPACN-[(2S)-1-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4,8-dioxo-1,3,6,2-trioxaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B1OC(=O)[C@H](C)O[C@H](C)C(=O)O1
InChIInChI=1S/C25H31BN4O7/c1-15(2)12-21(26-36-24(33)16(3)35-17(4)25(34)37-26)30-22(31)19(13-18-8-6-5-7-9-18)29-23(32)20-14-27-10-11-28-20/h5-11,14-17,19,21H,12-13H2,1-4H3,(H,29,32)(H,30,31)/t16-,17+,19-,21-/m0/s1
InChIKeyGNRYWCCANOZDSF-NZGUISNBSA-N
MW510.36 g/mol
LogP1.27
Rot. Bonds9

About N-[(2S)-1-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4,8-dioxo-1,3,6,2-trioxaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide

N-[(2S)-1-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4,8-dioxo-1,3,6,2-trioxaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide (PubChem CID 140759207) has the molecular formula C25H31BN4O7 and a molecular weight of 510.36 g/mol. Its IUPAC name is N-[(2S)-1-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4,8-dioxo-1,3,6,2-trioxaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4,8-dioxo-1,3,6,2-trioxaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
PubChem CID140759207
Molecular FormulaC25H31BN4O7
Molecular Weight510.36 g/mol
Exact Mass510.23
IUPAC NameN-[(2S)-1-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4,8-dioxo-1,3,6,2-trioxaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B1OC(=O)[C@H](C)O[C@H](C)C(=O)O1
InChIInChI=1S/C25H31BN4O7/c1-15(2)12-21(26-36-24(33)16(3)35-17(4)25(34)37-26)30-22(31)19(13-18-8-6-5-7-9-18)29-23(32)20-14-27-10-11-28-20/h5-11,14-17,19,21H,12-13H2,1-4H3,(H,29,32)(H,30,31)/t16-,17+,19-,21-/m0/s1
InChIKeyGNRYWCCANOZDSF-NZGUISNBSA-N
XLogP1.27
TPSA145.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.36
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4,8-dioxo-1,3,6,2-trioxaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide with MolForge

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Related Compounds

2-[(4S)-2-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid
CID 69038254
N-[(2S)-1-[[(1R)-1-[(8R)-6,8-dimethyl-4,9-dioxo-1,3,6,2-dioxazaboronan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 154504699
methyl 2-[(4R)-2-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetate
CID 153415845
N-[(2S)-1-[[(1R)-1-[(5R)-4-[(1R)-1,2-dihydroxyethyl]-5-[(1R)-1,3-dihydroxypropyl]-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 59926151
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)-1-[[(2R)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 88930226
N-[(2S)-1-[[(1R)-1-[(2S,6R,8S,9R)-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 163614781
N-[1-[[3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 53394995
N-[(2S)-1-[[3-methyl-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 163634738
N-[(2S)-1-[[(1R)-1-[(4R)-4-[2-(dimethylamino)-2-oxoethyl]-4-(dimethylcarbamoyl)-6-oxo-1,3,2-dioxaborinan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 154504564
methyl-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]borinic acid
CID 58700730
[4-methyl-1-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentyl]boronic acid
CID 123996973

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4,8-dioxo-1,3,6,2-trioxaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4,8-dioxo-1,3,6,2-trioxaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide (CID 140759207) is N-[(2S)-1-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4,8-dioxo-1,3,6,2-trioxaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4,8-dioxo-1,3,6,2-trioxaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4,8-dioxo-1,3,6,2-trioxaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B1OC(=O)[C@H](C)O[C@H](C)C(=O)O1.
What is the InChIKey of N-[(2S)-1-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4,8-dioxo-1,3,6,2-trioxaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?
The InChIKey is GNRYWCCANOZDSF-NZGUISNBSA-N. The full InChI is InChI=1S/C25H31BN4O7/c1-15(2)12-21(26-36-24(33)16(3)35-17(4)25(34)37-26)30-22(31)19(13-18-8-6-5-7-9-18)29-23(32)20-14-27-10-11-28-20/h5-11,14-17,19,21H,12-13H2,1-4H3,(H,29,32)(H,30,31)/t16-,17+,19-,21-/m0/s1.
What are the key properties of N-[(2S)-1-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4,8-dioxo-1,3,6,2-trioxaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?
N-[(2S)-1-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4,8-dioxo-1,3,6,2-trioxaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide has a molecular weight of 510.36 g/mol, XLogP of 1.27, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4,8-dioxo-1,3,6,2-trioxaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 140759207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).