(2S,4R)-1-acetyl-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-4-phenylsulfanylpyrrolidine-2-carboxamide

C24H25N3O4S — CID 71625897

IUPAC(2S,4R)-1-acetyl-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-4-phenylsulfanylpyrrolidine-2-carboxamide
SMILESCCC(NC(=O)[C@@H]1C[C@@H](Sc2ccccc2)CN1C(C)=O)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C24H25N3O4S/c1-3-18(22(29)24-26-19-11-7-8-12-21(19)31-24)25-23(30)20-13-17(14-27(20)15(2)28)32-16-9-5-4-6-10-16/h4-12,17-18,20H,3,13-14H2,1-2H3,(H,25,30)/t17-,18?,20+/m1/s1
InChIKeyHBHZFZWHNCDSPK-IKCNDWCXSA-N
MW451.55 g/mol
LogP3.69
Rot. Bonds7

About (2S,4R)-1-acetyl-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-4-phenylsulfanylpyrrolidine-2-carboxamide

(2S,4R)-1-acetyl-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-4-phenylsulfanylpyrrolidine-2-carboxamide (PubChem CID 71625897) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is (2S,4R)-1-acetyl-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-4-phenylsulfanylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-acetyl-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-4-phenylsulfanylpyrrolidine-2-carboxamide
PubChem CID71625897
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Name(2S,4R)-1-acetyl-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-4-phenylsulfanylpyrrolidine-2-carboxamide
SMILESCCC(NC(=O)[C@@H]1C[C@@H](Sc2ccccc2)CN1C(C)=O)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C24H25N3O4S/c1-3-18(22(29)24-26-19-11-7-8-12-21(19)31-24)25-23(30)20-13-17(14-27(20)15(2)28)32-16-9-5-4-6-10-16/h4-12,17-18,20H,3,13-14H2,1-2H3,(H,25,30)/t17-,18?,20+/m1/s1
InChIKeyHBHZFZWHNCDSPK-IKCNDWCXSA-N
XLogP3.69
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-acetyl-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-4-phenylsulfanylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-acetyl-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-4-phenylsulfanylpyrrolidine-2-carboxamide (CID 71625897) is (2S,4R)-1-acetyl-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-4-phenylsulfanylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-acetyl-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-4-phenylsulfanylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-acetyl-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-4-phenylsulfanylpyrrolidine-2-carboxamide is CCC(NC(=O)[C@@H]1C[C@@H](Sc2ccccc2)CN1C(C)=O)C(=O)c1nc2ccccc2o1.
What is the InChIKey of (2S,4R)-1-acetyl-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-4-phenylsulfanylpyrrolidine-2-carboxamide?
The InChIKey is HBHZFZWHNCDSPK-IKCNDWCXSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-3-18(22(29)24-26-19-11-7-8-12-21(19)31-24)25-23(30)20-13-17(14-27(20)15(2)28)32-16-9-5-4-6-10-16/h4-12,17-18,20H,3,13-14H2,1-2H3,(H,25,30)/t17-,18?,20+/m1/s1.
What are the key properties of (2S,4R)-1-acetyl-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-4-phenylsulfanylpyrrolidine-2-carboxamide?
(2S,4R)-1-acetyl-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-4-phenylsulfanylpyrrolidine-2-carboxamide has a molecular weight of 451.55 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-acetyl-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-4-phenylsulfanylpyrrolidine-2-carboxamide is sourced from PubChem (CID 71625897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).