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

C26H37BN4O8 — CID 59926151

IUPACN-[(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
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B1OC([C@H](O)CO)[C@@H]([C@H](O)CCO)O1
InChIInChI=1S/C26H37BN4O8/c1-16(2)12-22(27-38-23(20(34)8-11-32)24(39-27)21(35)15-33)31-25(36)18(13-17-6-4-3-5-7-17)30-26(37)19-14-28-9-10-29-19/h3-7,9-10,14,16,18,20-24,32-35H,8,11-13,15H2,1-2H3,(H,30,37)(H,31,36)/t18-,20+,21+,22-,23+,24?/m0/s1
InChIKeyQBFOAYKTKHGSJR-UKNHAKASSA-N
MW544.41 g/mol
LogP-0.74
Rot. Bonds14

About 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

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 (PubChem CID 59926151) has the molecular formula C26H37BN4O8 and a molecular weight of 544.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID59926151
Molecular FormulaC26H37BN4O8
Molecular Weight544.41 g/mol
Exact Mass544.27
IUPAC NameN-[(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
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B1OC([C@H](O)CO)[C@@H]([C@H](O)CCO)O1
InChIInChI=1S/C26H37BN4O8/c1-16(2)12-22(27-38-23(20(34)8-11-32)24(39-27)21(35)15-33)31-25(36)18(13-17-6-4-3-5-7-17)30-26(37)19-14-28-9-10-29-19/h3-7,9-10,14,16,18,20-24,32-35H,8,11-13,15H2,1-2H3,(H,30,37)(H,31,36)/t18-,20+,21+,22-,23+,24?/m0/s1
InChIKeyQBFOAYKTKHGSJR-UKNHAKASSA-N
XLogP-0.74
TPSA183.36 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.41
LogP ≤ 5-0.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 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-[(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
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-[[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-[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-[[(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-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]borinic acid
CID 58700730
N-[(2S)-1-[[1-[[(1S)-1-[(1R,2S,6R,8R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 46227251
N-[1-[[1-[4-(6-hydroxyhexyl)-5-[11-[2-(2-methoxyethoxy)ethylamino]-11-oxoundecyl]-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 154623806
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
[4-methyl-1-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentyl]boronic acid
CID 123996973
[(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)-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B1OC([C@H](O)CO)[C@@H]([C@H](O)CCO)O1.
What is the InChIKey of 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?
The InChIKey is QBFOAYKTKHGSJR-UKNHAKASSA-N. The full InChI is InChI=1S/C26H37BN4O8/c1-16(2)12-22(27-38-23(20(34)8-11-32)24(39-27)21(35)15-33)31-25(36)18(13-17-6-4-3-5-7-17)30-26(37)19-14-28-9-10-29-19/h3-7,9-10,14,16,18,20-24,32-35H,8,11-13,15H2,1-2H3,(H,30,37)(H,31,36)/t18-,20+,21+,22-,23+,24?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 544.41 g/mol, XLogP of -0.74, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59926151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).