[(1R)-2-naphthalen-2-yl-1-[3-(1-pyridin-3-yltriazol-4-yl)propanoylamino]ethyl]boronic acid

C22H22BN5O3 — CID 71617236

IUPAC[(1R)-2-naphthalen-2-yl-1-[3-(1-pyridin-3-yltriazol-4-yl)propanoylamino]ethyl]boronic acid
SMILESO=C(CCc1cn(-c2cccnc2)nn1)N[C@@H](Cc1ccc2ccccc2c1)B(O)O
InChIInChI=1S/C22H22BN5O3/c29-22(10-9-19-15-28(27-26-19)20-6-3-11-24-14-20)25-21(23(30)31)13-16-7-8-17-4-1-2-5-18(17)12-16/h1-8,11-12,14-15,21,30-31H,9-10,13H2,(H,25,29)/t21-/m0/s1
InChIKeyDPHCEZODEWEDGW-NRFANRHFSA-N
MW415.26 g/mol
LogP1.49
Rot. Bonds8

About [(1R)-2-naphthalen-2-yl-1-[3-(1-pyridin-3-yltriazol-4-yl)propanoylamino]ethyl]boronic acid

[(1R)-2-naphthalen-2-yl-1-[3-(1-pyridin-3-yltriazol-4-yl)propanoylamino]ethyl]boronic acid (PubChem CID 71617236) has the molecular formula C22H22BN5O3 and a molecular weight of 415.26 g/mol. Its IUPAC name is [(1R)-2-naphthalen-2-yl-1-[3-(1-pyridin-3-yltriazol-4-yl)propanoylamino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-naphthalen-2-yl-1-[3-(1-pyridin-3-yltriazol-4-yl)propanoylamino]ethyl]boronic acid
PubChem CID71617236
Molecular FormulaC22H22BN5O3
Molecular Weight415.26 g/mol
Exact Mass415.18
IUPAC Name[(1R)-2-naphthalen-2-yl-1-[3-(1-pyridin-3-yltriazol-4-yl)propanoylamino]ethyl]boronic acid
SMILESO=C(CCc1cn(-c2cccnc2)nn1)N[C@@H](Cc1ccc2ccccc2c1)B(O)O
InChIInChI=1S/C22H22BN5O3/c29-22(10-9-19-15-28(27-26-19)20-6-3-11-24-14-20)25-21(23(30)31)13-16-7-8-17-4-1-2-5-18(17)12-16/h1-8,11-12,14-15,21,30-31H,9-10,13H2,(H,25,29)/t21-/m0/s1
InChIKeyDPHCEZODEWEDGW-NRFANRHFSA-N
XLogP1.49
TPSA113.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.26
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorophenyl)-N-[(1-pyridin-3-yltriazol-4-yl)methyl]propanamide
CID 121197902
methyl (2S)-2-[3-[1-[3-[4-[3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]triazol-1-yl]phenyl]triazol-4-yl]propanoylamino]-3-phenylpropanoate
CID 102497971
3-methyl-N-[(1-pyridin-3-yltriazol-4-yl)methyl]butanamide
CID 121197969
2-indol-1-yl-N-[(1-pyridin-3-yltriazol-4-yl)methyl]acetamide
CID 121197954
methyl 2-(1-pyridin-3-yltriazol-4-yl)acetate
CID 166390284
1-pyridin-3-yl-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea
CID 121198111
3-(1-phenyltriazol-4-yl)propanoic acid
CID 15619013
1-ethyl-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea
CID 121198126
(4S,7R)-7-carbamoyl-5-oxo-4-[3-(1-phenyltriazol-4-yl)propanoylamino]decanedioic acid
CID 159563641
4-methoxy-N-[(1-pyridin-3-yltriazol-4-yl)methyl]benzamide
CID 121197820
[1-[[2-benzyl-3-(1-phenyltriazol-4-yl)propanoyl]amino]-2-thiophen-3-ylethyl]boronic acid
CID 78127536
1-(4-methylphenyl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea
CID 121198151

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-naphthalen-2-yl-1-[3-(1-pyridin-3-yltriazol-4-yl)propanoylamino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-naphthalen-2-yl-1-[3-(1-pyridin-3-yltriazol-4-yl)propanoylamino]ethyl]boronic acid (CID 71617236) is [(1R)-2-naphthalen-2-yl-1-[3-(1-pyridin-3-yltriazol-4-yl)propanoylamino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-naphthalen-2-yl-1-[3-(1-pyridin-3-yltriazol-4-yl)propanoylamino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-naphthalen-2-yl-1-[3-(1-pyridin-3-yltriazol-4-yl)propanoylamino]ethyl]boronic acid is O=C(CCc1cn(-c2cccnc2)nn1)N[C@@H](Cc1ccc2ccccc2c1)B(O)O.
What is the InChIKey of [(1R)-2-naphthalen-2-yl-1-[3-(1-pyridin-3-yltriazol-4-yl)propanoylamino]ethyl]boronic acid?
The InChIKey is DPHCEZODEWEDGW-NRFANRHFSA-N. The full InChI is InChI=1S/C22H22BN5O3/c29-22(10-9-19-15-28(27-26-19)20-6-3-11-24-14-20)25-21(23(30)31)13-16-7-8-17-4-1-2-5-18(17)12-16/h1-8,11-12,14-15,21,30-31H,9-10,13H2,(H,25,29)/t21-/m0/s1.
What are the key properties of [(1R)-2-naphthalen-2-yl-1-[3-(1-pyridin-3-yltriazol-4-yl)propanoylamino]ethyl]boronic acid?
[(1R)-2-naphthalen-2-yl-1-[3-(1-pyridin-3-yltriazol-4-yl)propanoylamino]ethyl]boronic acid has a molecular weight of 415.26 g/mol, XLogP of 1.49, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-naphthalen-2-yl-1-[3-(1-pyridin-3-yltriazol-4-yl)propanoylamino]ethyl]boronic acid is sourced from PubChem (CID 71617236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).