2-(benzylsulfonylmethyl)-N-[(2S)-1-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]-4-oxo-4-pyrrolidin-1-ylbutanamide

C25H34N4O6S — CID 58649509

IUPAC2-(benzylsulfonylmethyl)-N-[(2S)-1-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]-4-oxo-4-pyrrolidin-1-ylbutanamide
SMILESCCC[C@H](NC(=O)C(CC(=O)N1CCCC1)CS(=O)(=O)Cc1ccccc1)C(=O)c1nnc(CC)o1
InChIInChI=1S/C25H34N4O6S/c1-3-10-20(23(31)25-28-27-21(4-2)35-25)26-24(32)19(15-22(30)29-13-8-9-14-29)17-36(33,34)16-18-11-6-5-7-12-18/h5-7,11-12,19-20H,3-4,8-10,13-17H2,1-2H3,(H,26,32)/t19?,20-/m0/s1
InChIKeyPNZURDGNPLHJJC-ANYOKISRSA-N
MW518.64 g/mol
LogP2.34
Rot. Bonds13

About 2-(benzylsulfonylmethyl)-N-[(2S)-1-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]-4-oxo-4-pyrrolidin-1-ylbutanamide

2-(benzylsulfonylmethyl)-N-[(2S)-1-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]-4-oxo-4-pyrrolidin-1-ylbutanamide (PubChem CID 58649509) has the molecular formula C25H34N4O6S and a molecular weight of 518.64 g/mol. Its IUPAC name is 2-(benzylsulfonylmethyl)-N-[(2S)-1-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]-4-oxo-4-pyrrolidin-1-ylbutanamide.

Molecular Properties

Compound Name2-(benzylsulfonylmethyl)-N-[(2S)-1-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]-4-oxo-4-pyrrolidin-1-ylbutanamide
PubChem CID58649509
Molecular FormulaC25H34N4O6S
Molecular Weight518.64 g/mol
Exact Mass518.22
IUPAC Name2-(benzylsulfonylmethyl)-N-[(2S)-1-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]-4-oxo-4-pyrrolidin-1-ylbutanamide
SMILESCCC[C@H](NC(=O)C(CC(=O)N1CCCC1)CS(=O)(=O)Cc1ccccc1)C(=O)c1nnc(CC)o1
InChIInChI=1S/C25H34N4O6S/c1-3-10-20(23(31)25-28-27-21(4-2)35-25)26-24(32)19(15-22(30)29-13-8-9-14-29)17-36(33,34)16-18-11-6-5-7-12-18/h5-7,11-12,19-20H,3-4,8-10,13-17H2,1-2H3,(H,26,32)/t19?,20-/m0/s1
InChIKeyPNZURDGNPLHJJC-ANYOKISRSA-N
XLogP2.34
TPSA139.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
2-(benzylsulfonylmethyl)-4-oxo-N-[1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-piperidin-1-ylbutanamide
CID 10144514
2-(benzylsulfonylmethyl)-4-oxo-N-[(2S)-1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-piperidin-1-ylbutanamide
CID 58649551
(2R)-2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-oxo-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]butanamide
CID 58628213
2-(benzylsulfonylmethyl)-N-(1,2-dioxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide
CID 10281040
2-(benzylsulfonylmethyl)-N-(1-hydroxy-2-oxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide
CID 90971403
2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxo-N-[(2S)-1-oxo-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]butanamide
CID 58649512
2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-oxo-1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-2-yl]butanamide
CID 22053931
(2S)-2-(2-methylpropylsulfonylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2R)-1-oxo-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]butanamide
CID 91592615
[1-[[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl] pyrrolidine-1-carboxylate
CID 72648556
N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]-2-(cyclopropylmethylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutanamide
CID 58649510
N-[3-benzylsulfonyl-1-[[(2S)-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 142244238

Frequently Asked Questions

What is the IUPAC name of 2-(benzylsulfonylmethyl)-N-[(2S)-1-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]-4-oxo-4-pyrrolidin-1-ylbutanamide?
The IUPAC name of 2-(benzylsulfonylmethyl)-N-[(2S)-1-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]-4-oxo-4-pyrrolidin-1-ylbutanamide (CID 58649509) is 2-(benzylsulfonylmethyl)-N-[(2S)-1-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]-4-oxo-4-pyrrolidin-1-ylbutanamide.
What is the SMILES notation for 2-(benzylsulfonylmethyl)-N-[(2S)-1-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]-4-oxo-4-pyrrolidin-1-ylbutanamide?
The canonical SMILES for 2-(benzylsulfonylmethyl)-N-[(2S)-1-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]-4-oxo-4-pyrrolidin-1-ylbutanamide is CCC[C@H](NC(=O)C(CC(=O)N1CCCC1)CS(=O)(=O)Cc1ccccc1)C(=O)c1nnc(CC)o1.
What is the InChIKey of 2-(benzylsulfonylmethyl)-N-[(2S)-1-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]-4-oxo-4-pyrrolidin-1-ylbutanamide?
The InChIKey is PNZURDGNPLHJJC-ANYOKISRSA-N. The full InChI is InChI=1S/C25H34N4O6S/c1-3-10-20(23(31)25-28-27-21(4-2)35-25)26-24(32)19(15-22(30)29-13-8-9-14-29)17-36(33,34)16-18-11-6-5-7-12-18/h5-7,11-12,19-20H,3-4,8-10,13-17H2,1-2H3,(H,26,32)/t19?,20-/m0/s1.
What are the key properties of 2-(benzylsulfonylmethyl)-N-[(2S)-1-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]-4-oxo-4-pyrrolidin-1-ylbutanamide?
2-(benzylsulfonylmethyl)-N-[(2S)-1-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]-4-oxo-4-pyrrolidin-1-ylbutanamide has a molecular weight of 518.64 g/mol, XLogP of 2.34, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfonylmethyl)-N-[(2S)-1-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]-4-oxo-4-pyrrolidin-1-ylbutanamide is sourced from PubChem (CID 58649509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).