(2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C23H23N3O6S — CID 71624482

IUPAC(2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1C[C@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)NC(C)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C23H23N3O6S/c1-14(21(28)23-25-18-10-6-7-11-20(18)32-23)24-22(29)19-12-17(13-26(19)15(2)27)33(30,31)16-8-4-3-5-9-16/h3-11,14,17,19H,12-13H2,1-2H3,(H,24,29)/t14?,17-,19+/m1/s1
InChIKeyRDAXNERUPRMSJJ-VNTLTUIWSA-N
MW469.52 g/mol
LogP1.98
Rot. Bonds6

About (2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 71624482) has the molecular formula C23H23N3O6S and a molecular weight of 469.52 g/mol. Its IUPAC name is (2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID71624482
Molecular FormulaC23H23N3O6S
Molecular Weight469.52 g/mol
Exact Mass469.13
IUPAC Name(2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1C[C@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)NC(C)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C23H23N3O6S/c1-14(21(28)23-25-18-10-6-7-11-20(18)32-23)24-22(29)19-12-17(13-26(19)15(2)27)33(30,31)16-8-4-3-5-9-16/h3-11,14,17,19H,12-13H2,1-2H3,(H,24,29)/t14?,17-,19+/m1/s1
InChIKeyRDAXNERUPRMSJJ-VNTLTUIWSA-N
XLogP1.98
TPSA126.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 71624482) is (2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is CC(=O)N1C[C@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)NC(C)C(=O)c1nc2ccccc2o1.
What is the InChIKey of (2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is RDAXNERUPRMSJJ-VNTLTUIWSA-N. The full InChI is InChI=1S/C23H23N3O6S/c1-14(21(28)23-25-18-10-6-7-11-20(18)32-23)24-22(29)19-12-17(13-26(19)15(2)27)33(30,31)16-8-4-3-5-9-16/h3-11,14,17,19H,12-13H2,1-2H3,(H,24,29)/t14?,17-,19+/m1/s1.
What are the key properties of (2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
(2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 469.52 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71624482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).