[(1R)-1-[[(2S)-2-[[(2S)-2-[(5-fluoropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid

C30H36BFN4O7 — CID 46946264

IUPAC[(1R)-1-[[(2S)-2-[[(2S)-2-[(5-fluoropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid
SMILESCOc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c2ccc(F)cn2)C(C)C)B(O)O)cc1
InChIInChI=1S/C30H36BFN4O7/c1-18(2)27(30(39)35-26(31(40)41)16-20-7-12-23(43-4)13-8-20)36-29(38)25(15-19-5-10-22(42-3)11-6-19)34-28(37)24-14-9-21(32)17-33-24/h5-14,17-18,25-27,40-41H,15-16H2,1-4H3,(H,34,37)(H,35,39)(H,36,38)/t25-,26-,27-/m0/s1
InChIKeySBTIEHVCHFSCCV-QKDODKLFSA-N
MW594.45 g/mol
LogP1.46
Rot. Bonds14

About [(1R)-1-[[(2S)-2-[[(2S)-2-[(5-fluoropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid

[(1R)-1-[[(2S)-2-[[(2S)-2-[(5-fluoropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid (PubChem CID 46946264) has the molecular formula C30H36BFN4O7 and a molecular weight of 594.45 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-[[(2S)-2-[(5-fluoropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-[[(2S)-2-[(5-fluoropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid
PubChem CID46946264
Molecular FormulaC30H36BFN4O7
Molecular Weight594.45 g/mol
Exact Mass594.27
IUPAC Name[(1R)-1-[[(2S)-2-[[(2S)-2-[(5-fluoropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid
SMILESCOc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c2ccc(F)cn2)C(C)C)B(O)O)cc1
InChIInChI=1S/C30H36BFN4O7/c1-18(2)27(30(39)35-26(31(40)41)16-20-7-12-23(43-4)13-8-20)36-29(38)25(15-19-5-10-22(42-3)11-6-19)34-28(37)24-14-9-21(32)17-33-24/h5-14,17-18,25-27,40-41H,15-16H2,1-4H3,(H,34,37)(H,35,39)(H,36,38)/t25-,26-,27-/m0/s1
InChIKeySBTIEHVCHFSCCV-QKDODKLFSA-N
XLogP1.46
TPSA159.11 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.45
LogP ≤ 51.46
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

[(1R)-1-[[(2S)-2-[[(2S)-2-[(5-chloropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid
CID 52941483
[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-3-carbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid
CID 52947535
[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(quinoline-3-carbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid
CID 52941452
methyl 2-[(5-fluoropyridine-2-carbonyl)amino]-3-methylbutanoate
CID 113415269
(2S)-N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[[(2S)-3-(4-methoxyphenyl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methylbutanamide
CID 139990084
N-[3-(3,4-dichlorophenyl)-1-oxo-1-[[1-oxo-3-phenyl-1-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]propan-2-yl]amino]propan-2-yl]pyrazine-2-carboxamide
CID 137365843
(2S)-N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-3-methylbutanamide
CID 139990099
N-[1-(4-tert-butylsulfinamoylanilino)-1-oxo-3-phenylpropan-2-yl]-5-fluoropyridine-2-carboxamide
CID 156652880
N-[3-(2-cyanophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 145361254
N-[(2S)-3-(2-cyanophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 137365716
N-[(2S)-3-[4-(aminomethyl)phenyl]-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]-3-chlorobenzamide
CID 137365628
N-[1,2-bis(4-methoxyphenyl)ethyl]-5-methylpyrazine-2-carboxamide
CID 46820307

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-[[(2S)-2-[(5-fluoropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-[[(2S)-2-[(5-fluoropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid (CID 46946264) is [(1R)-1-[[(2S)-2-[[(2S)-2-[(5-fluoropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-[[(2S)-2-[(5-fluoropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-[[(2S)-2-[(5-fluoropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid is COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c2ccc(F)cn2)C(C)C)B(O)O)cc1.
What is the InChIKey of [(1R)-1-[[(2S)-2-[[(2S)-2-[(5-fluoropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid?
The InChIKey is SBTIEHVCHFSCCV-QKDODKLFSA-N. The full InChI is InChI=1S/C30H36BFN4O7/c1-18(2)27(30(39)35-26(31(40)41)16-20-7-12-23(43-4)13-8-20)36-29(38)25(15-19-5-10-22(42-3)11-6-19)34-28(37)24-14-9-21(32)17-33-24/h5-14,17-18,25-27,40-41H,15-16H2,1-4H3,(H,34,37)(H,35,39)(H,36,38)/t25-,26-,27-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-[[(2S)-2-[(5-fluoropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid?
[(1R)-1-[[(2S)-2-[[(2S)-2-[(5-fluoropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid has a molecular weight of 594.45 g/mol, XLogP of 1.46, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-[[(2S)-2-[(5-fluoropyridine-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid is sourced from PubChem (CID 46946264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).