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

C24H22F3N3O6S — CID 71624239

IUPAC(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESCCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)C(F)(F)F)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C24H22F3N3O6S/c1-2-16(20(31)22-29-17-10-6-7-11-19(17)36-22)28-21(32)18-12-15(13-30(18)23(33)24(25,26)27)37(34,35)14-8-4-3-5-9-14/h3-11,15-16,18H,2,12-13H2,1H3,(H,28,32)/t15-,16?,18+/m1/s1
InChIKeyYNQYACPZVRJMTB-AGPBCMBSSA-N
MW537.52 g/mol
LogP2.91
Rot. Bonds7

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

(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (PubChem CID 71624239) has the molecular formula C24H22F3N3O6S and a molecular weight of 537.52 g/mol. Its IUPAC name is (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
PubChem CID71624239
Molecular FormulaC24H22F3N3O6S
Molecular Weight537.52 g/mol
Exact Mass537.12
IUPAC Name(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESCCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)C(F)(F)F)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C24H22F3N3O6S/c1-2-16(20(31)22-29-17-10-6-7-11-19(17)36-22)28-21(32)18-12-15(13-30(18)23(33)24(25,26)27)37(34,35)14-8-4-3-5-9-14/h3-11,15-16,18H,2,12-13H2,1H3,(H,28,32)/t15-,16?,18+/m1/s1
InChIKeyYNQYACPZVRJMTB-AGPBCMBSSA-N
XLogP2.91
TPSA126.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.52
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (CID 71624239) is (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is CCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)C(F)(F)F)C(=O)c1nc2ccccc2o1.
What is the InChIKey of (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The InChIKey is YNQYACPZVRJMTB-AGPBCMBSSA-N. The full InChI is InChI=1S/C24H22F3N3O6S/c1-2-16(20(31)22-29-17-10-6-7-11-19(17)36-22)28-21(32)18-12-15(13-30(18)23(33)24(25,26)27)37(34,35)14-8-4-3-5-9-14/h3-11,15-16,18H,2,12-13H2,1H3,(H,28,32)/t15-,16?,18+/m1/s1.
What are the key properties of (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide has a molecular weight of 537.52 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 71624239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).