[(1R)-1-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-4-phenylmethoxybutanoyl]amino]-3-methylbutyl]boronic acid

C25H31BN2O5 — CID 167613726

IUPAC[(1R)-1-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-4-phenylmethoxybutanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](CC(=O)OCc1ccccc1)Cc1c[nH]c2ccccc12)B(O)O
InChIInChI=1S/C25H31BN2O5/c1-17(2)12-23(26(31)32)28-25(30)19(13-20-15-27-22-11-7-6-10-21(20)22)14-24(29)33-16-18-8-4-3-5-9-18/h3-11,15,17,19,23,27,31-32H,12-14,16H2,1-2H3,(H,28,30)/t19-,23+/m1/s1
InChIKeyLKWHKISJEKLBSQ-XXBNENTESA-N
MW450.34 g/mol
LogP3.00
Rot. Bonds11

About [(1R)-1-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-4-phenylmethoxybutanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-4-phenylmethoxybutanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 167613726) has the molecular formula C25H31BN2O5 and a molecular weight of 450.34 g/mol. Its IUPAC name is [(1R)-1-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-4-phenylmethoxybutanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-4-phenylmethoxybutanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID167613726
Molecular FormulaC25H31BN2O5
Molecular Weight450.34 g/mol
Exact Mass450.23
IUPAC Name[(1R)-1-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-4-phenylmethoxybutanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](CC(=O)OCc1ccccc1)Cc1c[nH]c2ccccc12)B(O)O
InChIInChI=1S/C25H31BN2O5/c1-17(2)12-23(26(31)32)28-25(30)19(13-20-15-27-22-11-7-6-10-21(20)22)14-24(29)33-16-18-8-4-3-5-9-18/h3-11,15,17,19,23,27,31-32H,12-14,16H2,1-2H3,(H,28,30)/t19-,23+/m1/s1
InChIKeyLKWHKISJEKLBSQ-XXBNENTESA-N
XLogP3.00
TPSA111.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R)-1-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-4-phenylmethoxybutanoyl]amino]-3-methylbutyl]boronic acid with MolForge

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Related Compounds

[(1R)-1-[[(2S)-2-(benzylsulfonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid
CID 165382079
[(1R)-1-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-4-quinolin-6-ylbutanoyl]amino]-3-methylbutyl]boronic acid
CID 167585719
benzyl 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 18949369
benzyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate;formic acid
CID 171634662
(2R)-3-(1H-indol-3-yl)-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 86308240
benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
CID 67400051
benzyl N-[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 40987693
benzyl N-[5-[[(2S)-3-(1H-indol-3-yl)-2-[[(2R)-4-methyl-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoyl]amino]propanoyl]amino]pentyl]carbamate
CID 58731562
benzyl N-[(2S)-1-(butan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24638515
(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 86308239
benzyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoate
CID 174582730
benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 3704097

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-4-phenylmethoxybutanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-4-phenylmethoxybutanoyl]amino]-3-methylbutyl]boronic acid (CID 167613726) is [(1R)-1-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-4-phenylmethoxybutanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-4-phenylmethoxybutanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-4-phenylmethoxybutanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@@H](CC(=O)OCc1ccccc1)Cc1c[nH]c2ccccc12)B(O)O.
What is the InChIKey of [(1R)-1-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-4-phenylmethoxybutanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is LKWHKISJEKLBSQ-XXBNENTESA-N. The full InChI is InChI=1S/C25H31BN2O5/c1-17(2)12-23(26(31)32)28-25(30)19(13-20-15-27-22-11-7-6-10-21(20)22)14-24(29)33-16-18-8-4-3-5-9-18/h3-11,15,17,19,23,27,31-32H,12-14,16H2,1-2H3,(H,28,30)/t19-,23+/m1/s1.
What are the key properties of [(1R)-1-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-4-phenylmethoxybutanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-4-phenylmethoxybutanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 450.34 g/mol, XLogP of 3.00, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-4-phenylmethoxybutanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 167613726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).