2-[(4R)-4-[2-(methylamino)-2-oxoethyl]-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;2-[(4S)-4-[2-(methylamino)-2-oxoethyl]-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;(4R)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-(2-oxobutyl)-1,3,2-dioxaborinane-4-carboxylic acid;(4S)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-(2-oxobutyl)-1,3,2-dioxaborinane-4-carboxylic acid;2-[(4R)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-propanoyl-1,3,2-dioxaborinan-4-yl]acetic acid;2-[(4S)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-propanoyl-1,3,2-dioxaborinan-4-yl]acetic acid

C166H202B6N20O48 — CID 158473097

IUPAC2-[(4R)-4-[2-(methylamino)-2-oxoethyl]-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;2-[(4S)-4-[2-(methylamino)-2-oxoethyl]-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;(4R)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-(2-oxobutyl)-1,3,2-dioxaborinane-4-carboxylic acid;(4S)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-(2-oxobutyl)-1,3,2-dioxaborinane-4-carboxylic acid;2-[(4R)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-propanoyl-1,3,2-dioxaborinan-4-yl]acetic acid;2-[(4S)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-propanoyl-1,3,2-dioxaborinan-4-yl]acetic acid
SMILESCCC(=O)C[C@@]1(C(=O)O)CC(=O)OB([C@@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccn2)CC(C)C)O1.CCC(=O)C[C@]1(C(=O)O)CC(=O)OB([C@@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccn2)CC(C)C)O1.CCC(=O)[C@@]1(CC(=O)O)CC(=O)OB([C@@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccn2)CC(C)C)O1.CCC(=O)[C@]1(CC(=O)O)CC(=O)OB([C@@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccn2)CC(C)C)O1.CNC(=O)C[C@@]1(CC(=O)O)OB(C(CC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccn2)CC(C)C)OC1=O.CNC(=O)C[C@]1(CC(=O)O)OB([C@@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccn2)CC(C)C)OC1=O
InChIInChI=1S/4C28H34BN3O8.2C27H33BN4O8/c2*1-4-24(34)28(15-25(35)36)16-26(37)39-29(40-28)20(12-18(2)3)14-23(33)21(13-19-8-6-5-7-9-19)32-27(38)22-17-30-10-11-31-22;2*1-4-21(33)15-28(27(37)38)16-25(35)39-29(40-28)20(12-18(2)3)14-24(34)22(13-19-8-6-5-7-9-19)32-26(36)23-17-30-10-11-31-23;2*1-17(2)11-19(28-39-26(38)27(40-28,15-24(35)36)14-23(34)29-3)13-22(33)20(12-18-7-5-4-6-8-18)32-25(37)21-16-30-9-10-31-21/h2*5-11,17-18,20-21H,4,12-16H2,1-3H3,(H,32,38)(H,35,36);2*5-11,17-18,20,22H,4,12-16H2,1-3H3,(H,32,36)(H,37,38);2*4-10,16-17,19-20H,11-15H2,1-3H3,(H,29,34)(H,32,37)(H,35,36)/t20-,21+,28+;20-,21+,28-;20-,22+,28+;20-,22+,28-;19?,20-,27-;19-,20+,27-/m111101/s1
InChIKeyHGOZFULRIBIWFT-GEGGQMJPSA-N
MW3310.41 g/mol
LogP14.56
Rot. Bonds84

About 2-[(4R)-4-[2-(methylamino)-2-oxoethyl]-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;2-[(4S)-4-[2-(methylamino)-2-oxoethyl]-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;(4R)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-(2-oxobutyl)-1,3,2-dioxaborinane-4-carboxylic acid;(4S)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-(2-oxobutyl)-1,3,2-dioxaborinane-4-carboxylic acid;2-[(4R)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-propanoyl-1,3,2-dioxaborinan-4-yl]acetic acid;2-[(4S)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-propanoyl-1,3,2-dioxaborinan-4-yl]acetic acid

2-[(4R)-4-[2-(methylamino)-2-oxoethyl]-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;2-[(4S)-4-[2-(methylamino)-2-oxoethyl]-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;(4R)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-(2-oxobutyl)-1,3,2-dioxaborinane-4-carboxylic acid;(4S)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-(2-oxobutyl)-1,3,2-dioxaborinane-4-carboxylic acid;2-[(4R)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-propanoyl-1,3,2-dioxaborinan-4-yl]acetic acid;2-[(4S)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-propanoyl-1,3,2-dioxaborinan-4-yl]acetic acid (PubChem CID 158473097) has the molecular formula C166H202B6N20O48 and a molecular weight of 3310.41 g/mol. Its IUPAC name is 2-[(4R)-4-[2-(methylamino)-2-oxoethyl]-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;2-[(4S)-4-[2-(methylamino)-2-oxoethyl]-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;(4R)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-(2-oxobutyl)-1,3,2-dioxaborinane-4-carboxylic acid;(4S)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-(2-oxobutyl)-1,3,2-dioxaborinane-4-carboxylic acid;2-[(4R)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-propanoyl-1,3,2-dioxaborinan-4-yl]acetic acid;2-[(4S)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-propanoyl-1,3,2-dioxaborinan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-4-[2-(methylamino)-2-oxoethyl]-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;2-[(4S)-4-[2-(methylamino)-2-oxoethyl]-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;(4R)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-(2-oxobutyl)-1,3,2-dioxaborinane-4-carboxylic acid;(4S)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-(2-oxobutyl)-1,3,2-dioxaborinane-4-carboxylic acid;2-[(4R)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-propanoyl-1,3,2-dioxaborinan-4-yl]acetic acid;2-[(4S)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-propanoyl-1,3,2-dioxaborinan-4-yl]acetic acid
PubChem CID158473097
Molecular FormulaC166H202B6N20O48
Molecular Weight3310.41 g/mol
Exact Mass3309.45
IUPAC Name2-[(4R)-4-[2-(methylamino)-2-oxoethyl]-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;2-[(4S)-4-[2-(methylamino)-2-oxoethyl]-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;(4R)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-(2-oxobutyl)-1,3,2-dioxaborinane-4-carboxylic acid;(4S)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-(2-oxobutyl)-1,3,2-dioxaborinane-4-carboxylic acid;2-[(4R)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-propanoyl-1,3,2-dioxaborinan-4-yl]acetic acid;2-[(4S)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-propanoyl-1,3,2-dioxaborinan-4-yl]acetic acid
SMILESCCC(=O)C[C@@]1(C(=O)O)CC(=O)OB([C@@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccn2)CC(C)C)O1.CCC(=O)C[C@]1(C(=O)O)CC(=O)OB([C@@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccn2)CC(C)C)O1.CCC(=O)[C@@]1(CC(=O)O)CC(=O)OB([C@@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccn2)CC(C)C)O1.CCC(=O)[C@]1(CC(=O)O)CC(=O)OB([C@@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccn2)CC(C)C)O1.CNC(=O)C[C@@]1(CC(=O)O)OB(C(CC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccn2)CC(C)C)OC1=O.CNC(=O)C[C@]1(CC(=O)O)OB([C@@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccn2)CC(C)C)OC1=O
InChIInChI=1S/4C28H34BN3O8.2C27H33BN4O8/c2*1-4-24(34)28(15-25(35)36)16-26(37)39-29(40-28)20(12-18(2)3)14-23(33)21(13-19-8-6-5-7-9-19)32-27(38)22-17-30-10-11-31-22;2*1-4-21(33)15-28(27(37)38)16-25(35)39-29(40-28)20(12-18(2)3)14-24(34)22(13-19-8-6-5-7-9-19)32-26(36)23-17-30-10-11-31-23;2*1-17(2)11-19(28-39-26(38)27(40-28,15-24(35)36)14-23(34)29-3)13-22(33)20(12-18-7-5-4-6-8-18)32-25(37)21-16-30-9-10-31-21/h2*5-11,17-18,20-21H,4,12-16H2,1-3H3,(H,32,38)(H,35,36);2*5-11,17-18,20,22H,4,12-16H2,1-3H3,(H,32,36)(H,37,38);2*4-10,16-17,19-20H,11-15H2,1-3H3,(H,29,34)(H,32,37)(H,35,36)/t20-,21+,28+;20-,21+,28-;20-,22+,28+;20-,22+,28-;19?,20-,27-;19-,20+,27-/m111101/s1
InChIKeyHGOZFULRIBIWFT-GEGGQMJPSA-N
XLogP14.56
TPSA995.16 Ų
H-Bond Donors14
H-Bond Acceptors54
Rotatable Bonds84
Heavy Atoms240
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003310.41
LogP ≤ 514.56
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1054

Computed Properties (RDKit)

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

Analyze 2-[(4R)-4-[2-(methylamino)-2-oxoethyl]-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;2-[(4S)-4-[2-(methylamino)-2-oxoethyl]-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;(4R)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-(2-oxobutyl)-1,3,2-dioxaborinane-4-carboxylic acid;(4S)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-(2-oxobutyl)-1,3,2-dioxaborinane-4-carboxylic acid;2-[(4R)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-propanoyl-1,3,2-dioxaborinan-4-yl]acetic acid;2-[(4S)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-propanoyl-1,3,2-dioxaborinan-4-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

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
(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-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octan-2-yl]pyrazine-2-carboxamide
CID 160799138
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)-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
2-[4-(carboxymethyl)-2-[1-[[1-hydroxy-3-phenyl-2-(pyrazine-2-carbonylamino)propyl]amino]-3-methylbutyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid
CID 123370758
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
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-[(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
N-[(2S)-1-[[3-methyl-1-[(5S)-5-[2-(methylamino)-2-oxoethyl]-3,6-dioxo-2,7,8-trioxa-1-boranuidabicyclo[3.2.1]octan-1-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 156687989
N-[(2S,5R)-5-(hydroxymethyl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 58336678

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-[2-(methylamino)-2-oxoethyl]-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;2-[(4S)-4-[2-(methylamino)-2-oxoethyl]-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;(4R)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-(2-oxobutyl)-1,3,2-dioxaborinane-4-carboxylic acid;(4S)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-(2-oxobutyl)-1,3,2-dioxaborinane-4-carboxylic acid;2-[(4R)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-propanoyl-1,3,2-dioxaborinan-4-yl]acetic acid;2-[(4S)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-propanoyl-1,3,2-dioxaborinan-4-yl]acetic acid?
The IUPAC name of 2-[(4R)-4-[2-(methylamino)-2-oxoethyl]-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;2-[(4S)-4-[2-(methylamino)-2-oxoethyl]-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;(4R)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-(2-oxobutyl)-1,3,2-dioxaborinane-4-carboxylic acid;(4S)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-(2-oxobutyl)-1,3,2-dioxaborinane-4-carboxylic acid;2-[(4R)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-propanoyl-1,3,2-dioxaborinan-4-yl]acetic acid;2-[(4S)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-propanoyl-1,3,2-dioxaborinan-4-yl]acetic acid (CID 158473097) is 2-[(4R)-4-[2-(methylamino)-2-oxoethyl]-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;2-[(4S)-4-[2-(methylamino)-2-oxoethyl]-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;(4R)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-(2-oxobutyl)-1,3,2-dioxaborinane-4-carboxylic acid;(4S)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-(2-oxobutyl)-1,3,2-dioxaborinane-4-carboxylic acid;2-[(4R)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-propanoyl-1,3,2-dioxaborinan-4-yl]acetic acid;2-[(4S)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-propanoyl-1,3,2-dioxaborinan-4-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-4-[2-(methylamino)-2-oxoethyl]-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;2-[(4S)-4-[2-(methylamino)-2-oxoethyl]-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;(4R)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-(2-oxobutyl)-1,3,2-dioxaborinane-4-carboxylic acid;(4S)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-(2-oxobutyl)-1,3,2-dioxaborinane-4-carboxylic acid;2-[(4R)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-propanoyl-1,3,2-dioxaborinan-4-yl]acetic acid;2-[(4S)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-propanoyl-1,3,2-dioxaborinan-4-yl]acetic acid?
The canonical SMILES for 2-[(4R)-4-[2-(methylamino)-2-oxoethyl]-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;2-[(4S)-4-[2-(methylamino)-2-oxoethyl]-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;(4R)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-(2-oxobutyl)-1,3,2-dioxaborinane-4-carboxylic acid;(4S)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-(2-oxobutyl)-1,3,2-dioxaborinane-4-carboxylic acid;2-[(4R)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-propanoyl-1,3,2-dioxaborinan-4-yl]acetic acid;2-[(4S)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-propanoyl-1,3,2-dioxaborinan-4-yl]acetic acid is CCC(=O)C[C@@]1(C(=O)O)CC(=O)OB([C@@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccn2)CC(C)C)O1.CCC(=O)C[C@]1(C(=O)O)CC(=O)OB([C@@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccn2)CC(C)C)O1.CCC(=O)[C@@]1(CC(=O)O)CC(=O)OB([C@@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccn2)CC(C)C)O1.CCC(=O)[C@]1(CC(=O)O)CC(=O)OB([C@@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccn2)CC(C)C)O1.CNC(=O)C[C@@]1(CC(=O)O)OB(C(CC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccn2)CC(C)C)OC1=O.CNC(=O)C[C@]1(CC(=O)O)OB([C@@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccn2)CC(C)C)OC1=O.
What is the InChIKey of 2-[(4R)-4-[2-(methylamino)-2-oxoethyl]-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;2-[(4S)-4-[2-(methylamino)-2-oxoethyl]-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;(4R)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-(2-oxobutyl)-1,3,2-dioxaborinane-4-carboxylic acid;(4S)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-(2-oxobutyl)-1,3,2-dioxaborinane-4-carboxylic acid;2-[(4R)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-propanoyl-1,3,2-dioxaborinan-4-yl]acetic acid;2-[(4S)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-propanoyl-1,3,2-dioxaborinan-4-yl]acetic acid?
The InChIKey is HGOZFULRIBIWFT-GEGGQMJPSA-N. The full InChI is InChI=1S/4C28H34BN3O8.2C27H33BN4O8/c2*1-4-24(34)28(15-25(35)36)16-26(37)39-29(40-28)20(12-18(2)3)14-23(33)21(13-19-8-6-5-7-9-19)32-27(38)22-17-30-10-11-31-22;2*1-4-21(33)15-28(27(37)38)16-25(35)39-29(40-28)20(12-18(2)3)14-24(34)22(13-19-8-6-5-7-9-19)32-26(36)23-17-30-10-11-31-23;2*1-17(2)11-19(28-39-26(38)27(40-28,15-24(35)36)14-23(34)29-3)13-22(33)20(12-18-7-5-4-6-8-18)32-25(37)21-16-30-9-10-31-21/h2*5-11,17-18,20-21H,4,12-16H2,1-3H3,(H,32,38)(H,35,36);2*5-11,17-18,20,22H,4,12-16H2,1-3H3,(H,32,36)(H,37,38);2*4-10,16-17,19-20H,11-15H2,1-3H3,(H,29,34)(H,32,37)(H,35,36)/t20-,21+,28+;20-,21+,28-;20-,22+,28+;20-,22+,28-;19?,20-,27-;19-,20+,27-/m111101/s1.
What are the key properties of 2-[(4R)-4-[2-(methylamino)-2-oxoethyl]-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;2-[(4S)-4-[2-(methylamino)-2-oxoethyl]-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;(4R)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-(2-oxobutyl)-1,3,2-dioxaborinane-4-carboxylic acid;(4S)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-(2-oxobutyl)-1,3,2-dioxaborinane-4-carboxylic acid;2-[(4R)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-propanoyl-1,3,2-dioxaborinan-4-yl]acetic acid;2-[(4S)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-propanoyl-1,3,2-dioxaborinan-4-yl]acetic acid?
2-[(4R)-4-[2-(methylamino)-2-oxoethyl]-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;2-[(4S)-4-[2-(methylamino)-2-oxoethyl]-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;(4R)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-(2-oxobutyl)-1,3,2-dioxaborinane-4-carboxylic acid;(4S)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-(2-oxobutyl)-1,3,2-dioxaborinane-4-carboxylic acid;2-[(4R)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-propanoyl-1,3,2-dioxaborinan-4-yl]acetic acid;2-[(4S)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-propanoyl-1,3,2-dioxaborinan-4-yl]acetic acid has a molecular weight of 3310.41 g/mol, XLogP of 14.56, 84 rotatable bonds, 14 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-[2-(methylamino)-2-oxoethyl]-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;2-[(4S)-4-[2-(methylamino)-2-oxoethyl]-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid;(4R)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-(2-oxobutyl)-1,3,2-dioxaborinane-4-carboxylic acid;(4S)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-(2-oxobutyl)-1,3,2-dioxaborinane-4-carboxylic acid;2-[(4R)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-propanoyl-1,3,2-dioxaborinan-4-yl]acetic acid;2-[(4S)-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-4-propanoyl-1,3,2-dioxaborinan-4-yl]acetic acid is sourced from PubChem (CID 158473097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).