[(1R)-1-[[(2S)-2-[[(2S)-3-(3,4-dimethoxyphenyl)-2-[[2-(3-phenoxyphenyl)acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutyl]boronic acid

C35H46BN3O8 — CID 67492953

IUPAC[(1R)-1-[[(2S)-2-[[(2S)-3-(3,4-dimethoxyphenyl)-2-[[2-(3-phenoxyphenyl)acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutyl]boronic acid
SMILESCOc1ccc(C[C@H](NC(=O)Cc2cccc(Oc3ccccc3)c2)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)B(O)O)C(C)C)cc1OC
InChIInChI=1S/C35H46BN3O8/c1-22(2)17-31(36(43)44)38-35(42)33(23(3)4)39-34(41)28(19-25-15-16-29(45-5)30(20-25)46-6)37-32(40)21-24-11-10-14-27(18-24)47-26-12-8-7-9-13-26/h7-16,18,20,22-23,28,31,33,43-44H,17,19,21H2,1-6H3,(H,37,40)(H,38,42)(H,39,41)/t28-,31-,33-/m0/s1
InChIKeyBIGIFWJGBNONPK-APGVRMINSA-N
MW647.58 g/mol
LogP3.45
Rot. Bonds17

About [(1R)-1-[[(2S)-2-[[(2S)-3-(3,4-dimethoxyphenyl)-2-[[2-(3-phenoxyphenyl)acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2S)-2-[[(2S)-3-(3,4-dimethoxyphenyl)-2-[[2-(3-phenoxyphenyl)acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 67492953) has the molecular formula C35H46BN3O8 and a molecular weight of 647.58 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-[[(2S)-3-(3,4-dimethoxyphenyl)-2-[[2-(3-phenoxyphenyl)acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-[[(2S)-3-(3,4-dimethoxyphenyl)-2-[[2-(3-phenoxyphenyl)acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID67492953
Molecular FormulaC35H46BN3O8
Molecular Weight647.58 g/mol
Exact Mass647.34
IUPAC Name[(1R)-1-[[(2S)-2-[[(2S)-3-(3,4-dimethoxyphenyl)-2-[[2-(3-phenoxyphenyl)acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutyl]boronic acid
SMILESCOc1ccc(C[C@H](NC(=O)Cc2cccc(Oc3ccccc3)c2)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)B(O)O)C(C)C)cc1OC
InChIInChI=1S/C35H46BN3O8/c1-22(2)17-31(36(43)44)38-35(42)33(23(3)4)39-34(41)28(19-25-15-16-29(45-5)30(20-25)46-6)37-32(40)21-24-11-10-14-27(18-24)47-26-12-8-7-9-13-26/h7-16,18,20,22-23,28,31,33,43-44H,17,19,21H2,1-6H3,(H,37,40)(H,38,42)(H,39,41)/t28-,31-,33-/m0/s1
InChIKeyBIGIFWJGBNONPK-APGVRMINSA-N
XLogP3.45
TPSA155.45 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.58
LogP ≤ 53.45
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

[3-methyl-1-[[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid
CID 3850789
[3-methyl-1-[2-[[2-(3-phenylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]propanoylamino]butyl]boronic acid
CID 22336973
[(1S)-3-methyl-1-[[(2S)-2-[[(2S)-2-(3-phenylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]propanoyl]amino]butyl]boronic acid
CID 10167403
(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
(4S,5S)-5-[[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenyl-N-(2-phenylethyl)hexanamide
CID 137482990
(2R)-2-acetamido-3-(3-phenoxyphenyl)propanoic acid
CID 124585346
2-[[2-(3-phenoxyphenyl)acetyl]amino]propanoic acid
CID 162228691
(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
(2R)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[(2-hydroxyacetyl)amino]-4-methylpentanamide
CID 11513025
[(1S)-3-methyl-1-[[(2S)-2-[[(2S)-2-(3-phenylanilino)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]propanoyl]amino]butyl]boronic acid
CID 10167404
[(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
(2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100549915

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-[[(2S)-3-(3,4-dimethoxyphenyl)-2-[[2-(3-phenoxyphenyl)acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-[[(2S)-3-(3,4-dimethoxyphenyl)-2-[[2-(3-phenoxyphenyl)acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutyl]boronic acid (CID 67492953) is [(1R)-1-[[(2S)-2-[[(2S)-3-(3,4-dimethoxyphenyl)-2-[[2-(3-phenoxyphenyl)acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-[[(2S)-3-(3,4-dimethoxyphenyl)-2-[[2-(3-phenoxyphenyl)acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-[[(2S)-3-(3,4-dimethoxyphenyl)-2-[[2-(3-phenoxyphenyl)acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutyl]boronic acid is COc1ccc(C[C@H](NC(=O)Cc2cccc(Oc3ccccc3)c2)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)B(O)O)C(C)C)cc1OC.
What is the InChIKey of [(1R)-1-[[(2S)-2-[[(2S)-3-(3,4-dimethoxyphenyl)-2-[[2-(3-phenoxyphenyl)acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is BIGIFWJGBNONPK-APGVRMINSA-N. The full InChI is InChI=1S/C35H46BN3O8/c1-22(2)17-31(36(43)44)38-35(42)33(23(3)4)39-34(41)28(19-25-15-16-29(45-5)30(20-25)46-6)37-32(40)21-24-11-10-14-27(18-24)47-26-12-8-7-9-13-26/h7-16,18,20,22-23,28,31,33,43-44H,17,19,21H2,1-6H3,(H,37,40)(H,38,42)(H,39,41)/t28-,31-,33-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-[[(2S)-3-(3,4-dimethoxyphenyl)-2-[[2-(3-phenoxyphenyl)acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-2-[[(2S)-3-(3,4-dimethoxyphenyl)-2-[[2-(3-phenoxyphenyl)acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 647.58 g/mol, XLogP of 3.45, 17 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)-3-(3,4-dimethoxyphenyl)-2-[[2-(3-phenoxyphenyl)acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 67492953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).