[(1R)-1-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-4-quinolin-6-ylbutanoyl]amino]-3-methylbutyl]boronic acid

C27H30BN3O4 — CID 167585719

IUPAC[(1R)-1-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-4-quinolin-6-ylbutanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](CC(=O)c1ccc2ncccc2c1)Cc1c[nH]c2ccccc12)B(O)O
InChIInChI=1S/C27H30BN3O4/c1-17(2)12-26(28(34)35)31-27(33)20(14-21-16-30-24-8-4-3-7-22(21)24)15-25(32)19-9-10-23-18(13-19)6-5-11-29-23/h3-11,13,16-17,20,26,30,34-35H,12,14-15H2,1-2H3,(H,31,33)/t20-,26+/m1/s1
InChIKeyHTTBCXYOYBWJCQ-IBVKSMDESA-N
MW471.37 g/mol
LogP3.69
Rot. Bonds10

About [(1R)-1-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-4-quinolin-6-ylbutanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-4-quinolin-6-ylbutanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 167585719) has the molecular formula C27H30BN3O4 and a molecular weight of 471.37 g/mol. Its IUPAC name is [(1R)-1-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-4-quinolin-6-ylbutanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-4-quinolin-6-ylbutanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID167585719
Molecular FormulaC27H30BN3O4
Molecular Weight471.37 g/mol
Exact Mass471.23
IUPAC Name[(1R)-1-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-4-quinolin-6-ylbutanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](CC(=O)c1ccc2ncccc2c1)Cc1c[nH]c2ccccc12)B(O)O
InChIInChI=1S/C27H30BN3O4/c1-17(2)12-26(28(34)35)31-27(33)20(14-21-16-30-24-8-4-3-7-22(21)24)15-25(32)19-9-10-23-18(13-19)6-5-11-29-23/h3-11,13,16-17,20,26,30,34-35H,12,14-15H2,1-2H3,(H,31,33)/t20-,26+/m1/s1
InChIKeyHTTBCXYOYBWJCQ-IBVKSMDESA-N
XLogP3.69
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.37
LogP ≤ 53.69
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-quinolin-6-ylbutanoyl]amino]-3-methylbutyl]boronic acid with MolForge

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Launch Full Analysis

Related Compounds

[(1R)-1-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-4-phenylmethoxybutanoyl]amino]-3-methylbutyl]boronic acid
CID 167613726
[(1R)-1-[[(2S)-2-[(2-cyclopropylacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid
CID 165382044
[(1R)-1-[[(2S)-2-(benzylsulfonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid
CID 165382079
tert-butyl N-[3-(1H-indol-3-yl)-1-oxo-1-[2-(quinolin-6-ylmethylidene)hydrazinyl]propan-2-yl]carbamate
CID 4292722
(3R)-3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003388
3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003387
N-(1H-indol-3-ylmethylideneamino)quinoline-6-carboxamide
CID 1477968
N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide
CID 110286559
N-(1H-indol-3-ylmethyl)quinolin-6-amine
CID 62635279
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propoxy-5-quinolin-6-ylbenzamide
CID 58831865
disodium;3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoate;methane;3-methylbutanoate
CID 159379842
[1-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-3-methylbutyl]boronic acid
CID 3745541

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-4-quinolin-6-ylbutanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-4-quinolin-6-ylbutanoyl]amino]-3-methylbutyl]boronic acid (CID 167585719) is [(1R)-1-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-4-quinolin-6-ylbutanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-4-quinolin-6-ylbutanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-4-quinolin-6-ylbutanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@@H](CC(=O)c1ccc2ncccc2c1)Cc1c[nH]c2ccccc12)B(O)O.
What is the InChIKey of [(1R)-1-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-4-quinolin-6-ylbutanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is HTTBCXYOYBWJCQ-IBVKSMDESA-N. The full InChI is InChI=1S/C27H30BN3O4/c1-17(2)12-26(28(34)35)31-27(33)20(14-21-16-30-24-8-4-3-7-22(21)24)15-25(32)19-9-10-23-18(13-19)6-5-11-29-23/h3-11,13,16-17,20,26,30,34-35H,12,14-15H2,1-2H3,(H,31,33)/t20-,26+/m1/s1.
What are the key properties of [(1R)-1-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-4-quinolin-6-ylbutanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-4-quinolin-6-ylbutanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 471.37 g/mol, XLogP of 3.69, 10 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-quinolin-6-ylbutanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 167585719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).