[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid;sulfane

C22H28BN3O3S — CID 167567504

IUPAC[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid;sulfane
SMILESCN(C)Cc1cc([C@@H](CN)C(=O)Cc2ccc3cnccc3c2)ccc1B(O)O.S
InChIInChI=1S/C22H26BN3O3.H2S/c1-26(2)14-19-11-17(5-6-21(19)23(28)29)20(12-24)22(27)10-15-3-4-18-13-25-8-7-16(18)9-15;/h3-9,11,13,20,28-29H,10,12,14,24H2,1-2H3;1H2/t20-;/m1./s1
InChIKeyFLYXRROZFAMLMW-VEIFNGETSA-N
MW425.36 g/mol
LogP0.94
Rot. Bonds8

About [4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid;sulfane

[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid;sulfane (PubChem CID 167567504) has the molecular formula C22H28BN3O3S and a molecular weight of 425.36 g/mol. Its IUPAC name is [4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid;sulfane.

Molecular Properties

Compound Name[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid;sulfane
PubChem CID167567504
Molecular FormulaC22H28BN3O3S
Molecular Weight425.36 g/mol
Exact Mass425.19
IUPAC Name[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid;sulfane
SMILESCN(C)Cc1cc([C@@H](CN)C(=O)Cc2ccc3cnccc3c2)ccc1B(O)O.S
InChIInChI=1S/C22H26BN3O3.H2S/c1-26(2)14-19-11-17(5-6-21(19)23(28)29)20(12-24)22(27)10-15-3-4-18-13-25-8-7-16(18)9-15;/h3-9,11,13,20,28-29H,10,12,14,24H2,1-2H3;1H2/t20-;/m1./s1
InChIKeyFLYXRROZFAMLMW-VEIFNGETSA-N
XLogP0.94
TPSA99.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid;sulfane?
The IUPAC name of [4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid;sulfane (CID 167567504) is [4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid;sulfane.
What is the SMILES notation for [4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid;sulfane?
The canonical SMILES for [4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid;sulfane is CN(C)Cc1cc([C@@H](CN)C(=O)Cc2ccc3cnccc3c2)ccc1B(O)O.S.
What is the InChIKey of [4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid;sulfane?
The InChIKey is FLYXRROZFAMLMW-VEIFNGETSA-N. The full InChI is InChI=1S/C22H26BN3O3.H2S/c1-26(2)14-19-11-17(5-6-21(19)23(28)29)20(12-24)22(27)10-15-3-4-18-13-25-8-7-16(18)9-15;/h3-9,11,13,20,28-29H,10,12,14,24H2,1-2H3;1H2/t20-;/m1./s1.
What are the key properties of [4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid;sulfane?
[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid;sulfane has a molecular weight of 425.36 g/mol, XLogP of 0.94, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid;sulfane is sourced from PubChem (CID 167567504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).