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

C25H27N3O6S — CID 71624483

IUPAC(2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1C[C@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)NC(C(=O)c1nc2ccccc2o1)C(C)C
InChIInChI=1S/C25H27N3O6S/c1-15(2)22(23(30)25-26-19-11-7-8-12-21(19)34-25)27-24(31)20-13-18(14-28(20)16(3)29)35(32,33)17-9-5-4-6-10-17/h4-12,15,18,20,22H,13-14H2,1-3H3,(H,27,31)/t18-,20+,22?/m1/s1
InChIKeyCONWEPBFAFVJRF-XAFCGNCNSA-N
MW497.57 g/mol
LogP2.61
Rot. Bonds7

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

(2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 71624483) has the molecular formula C25H27N3O6S and a molecular weight of 497.57 g/mol. Its IUPAC name is (2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
PubChem CID71624483
Molecular FormulaC25H27N3O6S
Molecular Weight497.57 g/mol
Exact Mass497.16
IUPAC Name(2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1C[C@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)NC(C(=O)c1nc2ccccc2o1)C(C)C
InChIInChI=1S/C25H27N3O6S/c1-15(2)22(23(30)25-26-19-11-7-8-12-21(19)34-25)27-24(31)20-13-18(14-28(20)16(3)29)35(32,33)17-9-5-4-6-10-17/h4-12,15,18,20,22H,13-14H2,1-3H3,(H,27,31)/t18-,20+,22?/m1/s1
InChIKeyCONWEPBFAFVJRF-XAFCGNCNSA-N
XLogP2.61
TPSA126.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 52.61
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)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (CID 71624483) is (2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is CC(=O)N1C[C@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)NC(C(=O)c1nc2ccccc2o1)C(C)C.
What is the InChIKey of (2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is CONWEPBFAFVJRF-XAFCGNCNSA-N. The full InChI is InChI=1S/C25H27N3O6S/c1-15(2)22(23(30)25-26-19-11-7-8-12-21(19)34-25)27-24(31)20-13-18(14-28(20)16(3)29)35(32,33)17-9-5-4-6-10-17/h4-12,15,18,20,22H,13-14H2,1-3H3,(H,27,31)/t18-,20+,22?/m1/s1.
What are the key properties of (2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
(2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 497.57 g/mol, XLogP of 2.61, 7 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)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71624483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).