(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

C25H34N4O7S — CID 91592615

IUPAC(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
SMILESCC[C@@H](NC(=O)[C@H](CC(=O)N1CCOCC1)CS(=O)(=O)CC(C)C)C(=O)c1nc(-c2ccccc2)no1
InChIInChI=1S/C25H34N4O7S/c1-4-20(22(31)25-27-23(28-36-25)18-8-6-5-7-9-18)26-24(32)19(16-37(33,34)15-17(2)3)14-21(30)29-10-12-35-13-11-29/h5-9,17,19-20H,4,10-16H2,1-3H3,(H,26,32)/t19-,20-/m1/s1
InChIKeyKNMUXIXRCCSCJK-WOJBJXKFSA-N
MW534.64 g/mol
LogP1.75
Rot. Bonds12

About (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

(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 (PubChem CID 91592615) has the molecular formula C25H34N4O7S and a molecular weight of 534.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91592615
Molecular FormulaC25H34N4O7S
Molecular Weight534.64 g/mol
Exact Mass534.21
IUPAC Name(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
SMILESCC[C@@H](NC(=O)[C@H](CC(=O)N1CCOCC1)CS(=O)(=O)CC(C)C)C(=O)c1nc(-c2ccccc2)no1
InChIInChI=1S/C25H34N4O7S/c1-4-20(22(31)25-27-23(28-36-25)18-8-6-5-7-9-18)26-24(32)19(16-37(33,34)15-17(2)3)14-21(30)29-10-12-35-13-11-29/h5-9,17,19-20H,4,10-16H2,1-3H3,(H,26,32)/t19-,20-/m1/s1
InChIKeyKNMUXIXRCCSCJK-WOJBJXKFSA-N
XLogP1.75
TPSA148.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(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
N-[(2R)-3-benzylsulfonyl-1-oxo-1-[[(2R)-1-oxo-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]amino]propan-2-yl]morpholine-4-carboxamide
CID 10239892
2-[cyclopropyl(methylsulfonyl)methyl]-4-morpholin-4-yl-4-oxo-N-[(2S)-1-oxo-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]butanamide
CID 69436747
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
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-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-[(2S)-1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-piperidin-1-ylbutanamide
CID 58649551
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-(2-morpholin-4-yl-2-oxoethyl)-N-[1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]-5-phenylpentanamide
CID 22179885
2-(benzylsulfonylmethyl)-N-(1,2-dioxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide
CID 10281040
2-(2-methylpropylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutanoic acid
CID 11565984
2-(benzylsulfonylmethyl)-N-(1-hydroxy-2-oxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide
CID 90971403

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H](NC(=O)[C@H](CC(=O)N1CCOCC1)CS(=O)(=O)CC(C)C)C(=O)c1nc(-c2ccccc2)no1.
What is the InChIKey of (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?
The InChIKey is KNMUXIXRCCSCJK-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H34N4O7S/c1-4-20(22(31)25-27-23(28-36-25)18-8-6-5-7-9-18)26-24(32)19(16-37(33,34)15-17(2)3)14-21(30)29-10-12-35-13-11-29/h5-9,17,19-20H,4,10-16H2,1-3H3,(H,26,32)/t19-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 534.64 g/mol, XLogP of 1.75, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91592615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).