2-(benzylsulfonylmethyl)-4-oxo-N-[1-oxo-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-pyrrolidin-1-ylbutanamide

C28H32N4O6S — CID 10231060

IUPAC2-(benzylsulfonylmethyl)-4-oxo-N-[1-oxo-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-pyrrolidin-1-ylbutanamide
SMILESCCC(NC(=O)C(CC(=O)N1CCCC1)CS(=O)(=O)Cc1ccccc1)C(=O)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C28H32N4O6S/c1-2-23(25(34)28-31-30-27(38-28)21-13-7-4-8-14-21)29-26(35)22(17-24(33)32-15-9-10-16-32)19-39(36,37)18-20-11-5-3-6-12-20/h3-8,11-14,22-23H,2,9-10,15-19H2,1H3,(H,29,35)
InChIKeyCLLZMLREGRQJOQ-UHFFFAOYSA-N
MW552.65 g/mol
LogP3.06
Rot. Bonds12

About 2-(benzylsulfonylmethyl)-4-oxo-N-[1-oxo-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-pyrrolidin-1-ylbutanamide

2-(benzylsulfonylmethyl)-4-oxo-N-[1-oxo-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-pyrrolidin-1-ylbutanamide (PubChem CID 10231060) has the molecular formula C28H32N4O6S and a molecular weight of 552.65 g/mol. Its IUPAC name is 2-(benzylsulfonylmethyl)-4-oxo-N-[1-oxo-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-pyrrolidin-1-ylbutanamide.

Molecular Properties

Compound Name2-(benzylsulfonylmethyl)-4-oxo-N-[1-oxo-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-pyrrolidin-1-ylbutanamide
PubChem CID10231060
Molecular FormulaC28H32N4O6S
Molecular Weight552.65 g/mol
Exact Mass552.20
IUPAC Name2-(benzylsulfonylmethyl)-4-oxo-N-[1-oxo-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-pyrrolidin-1-ylbutanamide
SMILESCCC(NC(=O)C(CC(=O)N1CCCC1)CS(=O)(=O)Cc1ccccc1)C(=O)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C28H32N4O6S/c1-2-23(25(34)28-31-30-27(38-28)21-13-7-4-8-14-21)29-26(35)22(17-24(33)32-15-9-10-16-32)19-39(36,37)18-20-11-5-3-6-12-20/h3-8,11-14,22-23H,2,9-10,15-19H2,1H3,(H,29,35)
InChIKeyCLLZMLREGRQJOQ-UHFFFAOYSA-N
XLogP3.06
TPSA139.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.65
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylsulfonylmethyl)-4-oxo-N-[1-oxo-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-pyrrolidin-1-ylbutanamide?
The IUPAC name of 2-(benzylsulfonylmethyl)-4-oxo-N-[1-oxo-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-pyrrolidin-1-ylbutanamide (CID 10231060) is 2-(benzylsulfonylmethyl)-4-oxo-N-[1-oxo-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-pyrrolidin-1-ylbutanamide.
What is the SMILES notation for 2-(benzylsulfonylmethyl)-4-oxo-N-[1-oxo-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-pyrrolidin-1-ylbutanamide?
The canonical SMILES for 2-(benzylsulfonylmethyl)-4-oxo-N-[1-oxo-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-pyrrolidin-1-ylbutanamide is CCC(NC(=O)C(CC(=O)N1CCCC1)CS(=O)(=O)Cc1ccccc1)C(=O)c1nnc(-c2ccccc2)o1.
What is the InChIKey of 2-(benzylsulfonylmethyl)-4-oxo-N-[1-oxo-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-pyrrolidin-1-ylbutanamide?
The InChIKey is CLLZMLREGRQJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O6S/c1-2-23(25(34)28-31-30-27(38-28)21-13-7-4-8-14-21)29-26(35)22(17-24(33)32-15-9-10-16-32)19-39(36,37)18-20-11-5-3-6-12-20/h3-8,11-14,22-23H,2,9-10,15-19H2,1H3,(H,29,35).
What are the key properties of 2-(benzylsulfonylmethyl)-4-oxo-N-[1-oxo-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-pyrrolidin-1-ylbutanamide?
2-(benzylsulfonylmethyl)-4-oxo-N-[1-oxo-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-pyrrolidin-1-ylbutanamide has a molecular weight of 552.65 g/mol, XLogP of 3.06, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfonylmethyl)-4-oxo-N-[1-oxo-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-pyrrolidin-1-ylbutanamide is sourced from PubChem (CID 10231060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).