[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid

C31H36BF3N4O7 — CID 52947565

IUPAC[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid
SMILESCOc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c2cc(C(F)(F)F)ccn2)C(C)C)B(O)O)cc1
InChIInChI=1S/C31H36BF3N4O7/c1-18(2)27(30(42)38-26(32(43)44)16-20-7-11-23(46-4)12-8-20)39-29(41)25(15-19-5-9-22(45-3)10-6-19)37-28(40)24-17-21(13-14-36-24)31(33,34)35/h5-14,17-18,25-27,43-44H,15-16H2,1-4H3,(H,37,40)(H,38,42)(H,39,41)/t25-,26-,27-/m0/s1
InChIKeyIRRAPYHVEQLYJY-QKDODKLFSA-N
MW644.46 g/mol
LogP2.34
Rot. Bonds14

About [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid

[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid (PubChem CID 52947565) has the molecular formula C31H36BF3N4O7 and a molecular weight of 644.46 g/mol. Its IUPAC name is [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid
PubChem CID52947565
Molecular FormulaC31H36BF3N4O7
Molecular Weight644.46 g/mol
Exact Mass644.26
IUPAC Name[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid
SMILESCOc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c2cc(C(F)(F)F)ccn2)C(C)C)B(O)O)cc1
InChIInChI=1S/C31H36BF3N4O7/c1-18(2)27(30(42)38-26(32(43)44)16-20-7-11-23(46-4)12-8-20)39-29(41)25(15-19-5-9-22(45-3)10-6-19)37-28(40)24-17-21(13-14-36-24)31(33,34)35/h5-14,17-18,25-27,43-44H,15-16H2,1-4H3,(H,37,40)(H,38,42)(H,39,41)/t25-,26-,27-/m0/s1
InChIKeyIRRAPYHVEQLYJY-QKDODKLFSA-N
XLogP2.34
TPSA159.11 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.46
LogP ≤ 52.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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Nalpha-[trans-4-(Aminomethyl)cyclohexane-1-Carbonyl]-N-Octyl-O-[(Pyridin-4-Yl)methyl]-L-Tyrosinamide
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N-methyl-4-(4-(3-(3-(trifluoromethyl)phenyl)ureido)phenoxy)picolinamide
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N-Methyl-N-((2-(1-(2-(methylamino)ethyl)piperidin-4-yl)pyridin-4-yl)methyl)-3-phenoxybenzamide
CID 122707126
4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
CID 68513301
7-fluoro-3-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 118498266
Hydroxyethylamine-based inhibitor 16d
CID 6539270
(2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]-3-(pyridin-3-yl)propanamide
CID 23648324
(2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]-3-(pyridin-4-yl)propanamide
CID 23648325
[(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-[4-(pyridin-2-ylmethoxy)phenyl]propanoyl]amino]butyl]boronic acid
CID 10141644
4-(difluoromethoxy)-N-(2-pyridin-2-ylethyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid (CID 52947565) is [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid is COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c2cc(C(F)(F)F)ccn2)C(C)C)B(O)O)cc1.
What is the InChIKey of [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid?
The InChIKey is IRRAPYHVEQLYJY-QKDODKLFSA-N. The full InChI is InChI=1S/C31H36BF3N4O7/c1-18(2)27(30(42)38-26(32(43)44)16-20-7-11-23(46-4)12-8-20)39-29(41)25(15-19-5-9-22(45-3)10-6-19)37-28(40)24-17-21(13-14-36-24)31(33,34)35/h5-14,17-18,25-27,43-44H,15-16H2,1-4H3,(H,37,40)(H,38,42)(H,39,41)/t25-,26-,27-/m0/s1.
What are the key properties of [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid?
[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid has a molecular weight of 644.46 g/mol, XLogP of 2.34, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid is sourced from PubChem (CID 52947565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).