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

C25H27N3O6S — CID 71624116

IUPAC(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-propanoylpyrrolidine-2-carboxamide
SMILESCCC(=O)N1C[C@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)NC(CC)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C25H27N3O6S/c1-3-18(23(30)25-27-19-12-8-9-13-21(19)34-25)26-24(31)20-14-17(15-28(20)22(29)4-2)35(32,33)16-10-6-5-7-11-16/h5-13,17-18,20H,3-4,14-15H2,1-2H3,(H,26,31)/t17-,18?,20+/m1/s1
InChIKeyOYUCYTPNZBNQRY-IKCNDWCXSA-N
MW497.57 g/mol
LogP2.76
Rot. Bonds8

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

(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-propanoylpyrrolidine-2-carboxamide (PubChem CID 71624116) has the molecular formula C25H27N3O6S and a molecular weight of 497.57 g/mol. Its IUPAC name is (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-propanoylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-propanoylpyrrolidine-2-carboxamide
PubChem CID71624116
Molecular FormulaC25H27N3O6S
Molecular Weight497.57 g/mol
Exact Mass497.16
IUPAC Name(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-propanoylpyrrolidine-2-carboxamide
SMILESCCC(=O)N1C[C@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)NC(CC)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C25H27N3O6S/c1-3-18(23(30)25-27-19-12-8-9-13-21(19)34-25)26-24(31)20-14-17(15-28(20)22(29)4-2)35(32,33)16-10-6-5-7-11-16/h5-13,17-18,20H,3-4,14-15H2,1-2H3,(H,26,31)/t17-,18?,20+/m1/s1
InChIKeyOYUCYTPNZBNQRY-IKCNDWCXSA-N
XLogP2.76
TPSA126.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 52.76
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-propanoylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-propanoylpyrrolidine-2-carboxamide (CID 71624116) is (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-propanoylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-propanoylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-propanoylpyrrolidine-2-carboxamide is CCC(=O)N1C[C@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)NC(CC)C(=O)c1nc2ccccc2o1.
What is the InChIKey of (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-propanoylpyrrolidine-2-carboxamide?
The InChIKey is OYUCYTPNZBNQRY-IKCNDWCXSA-N. The full InChI is InChI=1S/C25H27N3O6S/c1-3-18(23(30)25-27-19-12-8-9-13-21(19)34-25)26-24(31)20-14-17(15-28(20)22(29)4-2)35(32,33)16-10-6-5-7-11-16/h5-13,17-18,20H,3-4,14-15H2,1-2H3,(H,26,31)/t17-,18?,20+/m1/s1.
What are the key properties of (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-propanoylpyrrolidine-2-carboxamide?
(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-propanoylpyrrolidine-2-carboxamide has a molecular weight of 497.57 g/mol, XLogP of 2.76, 8 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-propanoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 71624116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).