[(1S)-3-methyl-1-[[(2S)-2-[[(2S)-2-(3-phenylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]propanoyl]amino]butyl]boronic acid

C32H42BN3O7 — CID 10167403

IUPAC[(1S)-3-methyl-1-[[(2S)-2-[[(2S)-2-(3-phenylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]propanoyl]amino]butyl]boronic acid
SMILESCOc1cc(C[C@H](Nc2cccc(-c3ccccc3)c2)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)B(O)O)cc(OC)c1OC
InChIInChI=1S/C32H42BN3O7/c1-20(2)15-29(33(39)40)36-31(37)21(3)34-32(38)26(16-22-17-27(41-4)30(43-6)28(18-22)42-5)35-25-14-10-13-24(19-25)23-11-8-7-9-12-23/h7-14,17-21,26,29,35,39-40H,15-16H2,1-6H3,(H,34,38)(H,36,37)/t21-,26-,29+/m0/s1
InChIKeyPZFHDQKICAUUFL-YRKLHJTHSA-N
MW591.51 g/mol
LogP3.45
Rot. Bonds15

About [(1S)-3-methyl-1-[[(2S)-2-[[(2S)-2-(3-phenylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]propanoyl]amino]butyl]boronic acid

[(1S)-3-methyl-1-[[(2S)-2-[[(2S)-2-(3-phenylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]propanoyl]amino]butyl]boronic acid (PubChem CID 10167403) has the molecular formula C32H42BN3O7 and a molecular weight of 591.51 g/mol. Its IUPAC name is [(1S)-3-methyl-1-[[(2S)-2-[[(2S)-2-(3-phenylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]propanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1S)-3-methyl-1-[[(2S)-2-[[(2S)-2-(3-phenylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]propanoyl]amino]butyl]boronic acid
PubChem CID10167403
Molecular FormulaC32H42BN3O7
Molecular Weight591.51 g/mol
Exact Mass591.31
IUPAC Name[(1S)-3-methyl-1-[[(2S)-2-[[(2S)-2-(3-phenylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]propanoyl]amino]butyl]boronic acid
SMILESCOc1cc(C[C@H](Nc2cccc(-c3ccccc3)c2)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)B(O)O)cc(OC)c1OC
InChIInChI=1S/C32H42BN3O7/c1-20(2)15-29(33(39)40)36-31(37)21(3)34-32(38)26(16-22-17-27(41-4)30(43-6)28(18-22)42-5)35-25-14-10-13-24(19-25)23-11-8-7-9-12-23/h7-14,17-21,26,29,35,39-40H,15-16H2,1-6H3,(H,34,38)(H,36,37)/t21-,26-,29+/m0/s1
InChIKeyPZFHDQKICAUUFL-YRKLHJTHSA-N
XLogP3.45
TPSA138.38 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.51
LogP ≤ 53.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S)-3-methyl-1-[[(2S)-2-[[(2S)-2-(3-phenylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]propanoyl]amino]butyl]boronic acid with MolForge

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Related Compounds

[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-(2,3,4-trimethoxyphenyl)propanoyl]amino]propanoyl]amino]butyl]boronic acid
CID 10167404
(2S)-4-methyl-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-2-[[(2S)-2-(3-phenylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]pentanamide
CID 10305965
[(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
[3-methyl-1-[[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid
CID 3850789
[(1R)-3-methyl-1-[[(2S)-2-(naphthalene-1-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid
CID 102483235
(2S)-3-methyl-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-2-[[(2R)-2-(3-pyridin-2-ylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]butanamide
CID 10234153
[(1R)-1-[[3-[2-(3-methoxyphenyl)ethylamino]-2-methyl-3-oxopropanoyl]amino]-2-(4-phenylphenyl)ethyl]boronic acid
CID 169258186
[(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-(3,5-dimethoxyphenyl)propanoyl]amino]-3-methylbutyl]boronic acid
CID 127029686
[(1S)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 118989385
2-methyl-N-[(2S)-4-methyl-1-oxo-1-[(3,4,5-trimethoxyphenyl)methylamino]pentan-2-yl]benzamide
CID 9483335
methyl 3-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]propanoate
CID 3091440

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-methyl-1-[[(2S)-2-[[(2S)-2-(3-phenylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]propanoyl]amino]butyl]boronic acid?
The IUPAC name of [(1S)-3-methyl-1-[[(2S)-2-[[(2S)-2-(3-phenylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]propanoyl]amino]butyl]boronic acid (CID 10167403) is [(1S)-3-methyl-1-[[(2S)-2-[[(2S)-2-(3-phenylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]propanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1S)-3-methyl-1-[[(2S)-2-[[(2S)-2-(3-phenylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]propanoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1S)-3-methyl-1-[[(2S)-2-[[(2S)-2-(3-phenylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]propanoyl]amino]butyl]boronic acid is COc1cc(C[C@H](Nc2cccc(-c3ccccc3)c2)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)B(O)O)cc(OC)c1OC.
What is the InChIKey of [(1S)-3-methyl-1-[[(2S)-2-[[(2S)-2-(3-phenylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]propanoyl]amino]butyl]boronic acid?
The InChIKey is PZFHDQKICAUUFL-YRKLHJTHSA-N. The full InChI is InChI=1S/C32H42BN3O7/c1-20(2)15-29(33(39)40)36-31(37)21(3)34-32(38)26(16-22-17-27(41-4)30(43-6)28(18-22)42-5)35-25-14-10-13-24(19-25)23-11-8-7-9-12-23/h7-14,17-21,26,29,35,39-40H,15-16H2,1-6H3,(H,34,38)(H,36,37)/t21-,26-,29+/m0/s1.
What are the key properties of [(1S)-3-methyl-1-[[(2S)-2-[[(2S)-2-(3-phenylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]propanoyl]amino]butyl]boronic acid?
[(1S)-3-methyl-1-[[(2S)-2-[[(2S)-2-(3-phenylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]propanoyl]amino]butyl]boronic acid has a molecular weight of 591.51 g/mol, XLogP of 3.45, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-methyl-1-[[(2S)-2-[[(2S)-2-(3-phenylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]propanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 10167403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).