[(2R)-1-[(2R)-4-methylsulfanyl-2-(quinoline-4-carbonylamino)butanoyl]pyrrolidin-2-yl]boronic acid

C19H24BN3O4S — CID 71655331

IUPAC[(2R)-1-[(2R)-4-methylsulfanyl-2-(quinoline-4-carbonylamino)butanoyl]pyrrolidin-2-yl]boronic acid
SMILESCSCC[C@@H](NC(=O)c1ccnc2ccccc12)C(=O)N1CCC[C@H]1B(O)O
InChIInChI=1S/C19H24BN3O4S/c1-28-12-9-16(19(25)23-11-4-7-17(23)20(26)27)22-18(24)14-8-10-21-15-6-3-2-5-13(14)15/h2-3,5-6,8,10,16-17,26-27H,4,7,9,11-12H2,1H3,(H,22,24)/t16-,17+/m1/s1
InChIKeyAHJACGWELFVRGL-SJORKVTESA-N
MW401.30 g/mol
LogP1.09
Rot. Bonds7

About [(2R)-1-[(2R)-4-methylsulfanyl-2-(quinoline-4-carbonylamino)butanoyl]pyrrolidin-2-yl]boronic acid

[(2R)-1-[(2R)-4-methylsulfanyl-2-(quinoline-4-carbonylamino)butanoyl]pyrrolidin-2-yl]boronic acid (PubChem CID 71655331) has the molecular formula C19H24BN3O4S and a molecular weight of 401.30 g/mol. Its IUPAC name is [(2R)-1-[(2R)-4-methylsulfanyl-2-(quinoline-4-carbonylamino)butanoyl]pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[(2R)-1-[(2R)-4-methylsulfanyl-2-(quinoline-4-carbonylamino)butanoyl]pyrrolidin-2-yl]boronic acid
PubChem CID71655331
Molecular FormulaC19H24BN3O4S
Molecular Weight401.30 g/mol
Exact Mass401.16
IUPAC Name[(2R)-1-[(2R)-4-methylsulfanyl-2-(quinoline-4-carbonylamino)butanoyl]pyrrolidin-2-yl]boronic acid
SMILESCSCC[C@@H](NC(=O)c1ccnc2ccccc12)C(=O)N1CCC[C@H]1B(O)O
InChIInChI=1S/C19H24BN3O4S/c1-28-12-9-16(19(25)23-11-4-7-17(23)20(26)27)22-18(24)14-8-10-21-15-6-3-2-5-13(14)15/h2-3,5-6,8,10,16-17,26-27H,4,7,9,11-12H2,1H3,(H,22,24)/t16-,17+/m1/s1
InChIKeyAHJACGWELFVRGL-SJORKVTESA-N
XLogP1.09
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 51.09
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 [(2R)-1-[(2R)-4-methylsulfanyl-2-(quinoline-4-carbonylamino)butanoyl]pyrrolidin-2-yl]boronic acid?
The IUPAC name of [(2R)-1-[(2R)-4-methylsulfanyl-2-(quinoline-4-carbonylamino)butanoyl]pyrrolidin-2-yl]boronic acid (CID 71655331) is [(2R)-1-[(2R)-4-methylsulfanyl-2-(quinoline-4-carbonylamino)butanoyl]pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [(2R)-1-[(2R)-4-methylsulfanyl-2-(quinoline-4-carbonylamino)butanoyl]pyrrolidin-2-yl]boronic acid?
The canonical SMILES for [(2R)-1-[(2R)-4-methylsulfanyl-2-(quinoline-4-carbonylamino)butanoyl]pyrrolidin-2-yl]boronic acid is CSCC[C@@H](NC(=O)c1ccnc2ccccc12)C(=O)N1CCC[C@H]1B(O)O.
What is the InChIKey of [(2R)-1-[(2R)-4-methylsulfanyl-2-(quinoline-4-carbonylamino)butanoyl]pyrrolidin-2-yl]boronic acid?
The InChIKey is AHJACGWELFVRGL-SJORKVTESA-N. The full InChI is InChI=1S/C19H24BN3O4S/c1-28-12-9-16(19(25)23-11-4-7-17(23)20(26)27)22-18(24)14-8-10-21-15-6-3-2-5-13(14)15/h2-3,5-6,8,10,16-17,26-27H,4,7,9,11-12H2,1H3,(H,22,24)/t16-,17+/m1/s1.
What are the key properties of [(2R)-1-[(2R)-4-methylsulfanyl-2-(quinoline-4-carbonylamino)butanoyl]pyrrolidin-2-yl]boronic acid?
[(2R)-1-[(2R)-4-methylsulfanyl-2-(quinoline-4-carbonylamino)butanoyl]pyrrolidin-2-yl]boronic acid has a molecular weight of 401.30 g/mol, XLogP of 1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2R)-4-methylsulfanyl-2-(quinoline-4-carbonylamino)butanoyl]pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 71655331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).