[(2R)-2-[5-[3-[methyl(methylsulfonyl)amino]-5-(2-methylpropanoyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium

C23H29N4O4S+ — CID 23647398

IUPAC[(2R)-2-[5-[3-[methyl(methylsulfonyl)amino]-5-(2-methylpropanoyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium
SMILESCC(C)C(=O)c1cc(-c2nnc([C@](C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C23H28N4O4S/c1-15(2)20(28)17-11-18(13-19(12-17)27(4)32(5,29)30)21-25-26-22(31-21)23(3,24)14-16-9-7-6-8-10-16/h6-13,15H,14,24H2,1-5H3/p+1/t23-/m1/s1
InChIKeyQDDYTSPHESIQJC-HSZRJFAPSA-O
MW457.58 g/mol
LogP2.67
Rot. Bonds8

About [(2R)-2-[5-[3-[methyl(methylsulfonyl)amino]-5-(2-methylpropanoyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium

[(2R)-2-[5-[3-[methyl(methylsulfonyl)amino]-5-(2-methylpropanoyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium (PubChem CID 23647398) has the molecular formula C23H29N4O4S+ and a molecular weight of 457.58 g/mol. Its IUPAC name is [(2R)-2-[5-[3-[methyl(methylsulfonyl)amino]-5-(2-methylpropanoyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium.

Molecular Properties

Compound Name[(2R)-2-[5-[3-[methyl(methylsulfonyl)amino]-5-(2-methylpropanoyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium
PubChem CID23647398
Molecular FormulaC23H29N4O4S+
Molecular Weight457.58 g/mol
Exact Mass457.19
IUPAC Name[(2R)-2-[5-[3-[methyl(methylsulfonyl)amino]-5-(2-methylpropanoyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium
SMILESCC(C)C(=O)c1cc(-c2nnc([C@](C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C23H28N4O4S/c1-15(2)20(28)17-11-18(13-19(12-17)27(4)32(5,29)30)21-25-26-22(31-21)23(3,24)14-16-9-7-6-8-10-16/h6-13,15H,14,24H2,1-5H3/p+1/t23-/m1/s1
InChIKeyQDDYTSPHESIQJC-HSZRJFAPSA-O
XLogP2.67
TPSA121.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[5-[3-[methyl(methylsulfonyl)amino]-5-(2-methylpropanoyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium?
The IUPAC name of [(2R)-2-[5-[3-[methyl(methylsulfonyl)amino]-5-(2-methylpropanoyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium (CID 23647398) is [(2R)-2-[5-[3-[methyl(methylsulfonyl)amino]-5-(2-methylpropanoyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium.
What is the SMILES notation for [(2R)-2-[5-[3-[methyl(methylsulfonyl)amino]-5-(2-methylpropanoyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium?
The canonical SMILES for [(2R)-2-[5-[3-[methyl(methylsulfonyl)amino]-5-(2-methylpropanoyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium is CC(C)C(=O)c1cc(-c2nnc([C@](C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1.
What is the InChIKey of [(2R)-2-[5-[3-[methyl(methylsulfonyl)amino]-5-(2-methylpropanoyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium?
The InChIKey is QDDYTSPHESIQJC-HSZRJFAPSA-O. The full InChI is InChI=1S/C23H28N4O4S/c1-15(2)20(28)17-11-18(13-19(12-17)27(4)32(5,29)30)21-25-26-22(31-21)23(3,24)14-16-9-7-6-8-10-16/h6-13,15H,14,24H2,1-5H3/p+1/t23-/m1/s1.
What are the key properties of [(2R)-2-[5-[3-[methyl(methylsulfonyl)amino]-5-(2-methylpropanoyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium?
[(2R)-2-[5-[3-[methyl(methylsulfonyl)amino]-5-(2-methylpropanoyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium has a molecular weight of 457.58 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[5-[3-[methyl(methylsulfonyl)amino]-5-(2-methylpropanoyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium is sourced from PubChem (CID 23647398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).