(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

C28H32N4O7S — CID 58628213

IUPAC(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
SMILESCC[C@H](NC(=O)[C@@H](CC(=O)N1CCOCC1)CS(=O)(=O)Cc1ccccc1)C(=O)c1nc(-c2ccccc2)no1
InChIInChI=1S/C28H32N4O7S/c1-2-23(25(34)28-30-26(31-39-28)21-11-7-4-8-12-21)29-27(35)22(17-24(33)32-13-15-38-16-14-32)19-40(36,37)18-20-9-5-3-6-10-20/h3-12,22-23H,2,13-19H2,1H3,(H,29,35)/t22-,23-/m0/s1
InChIKeyXZWHQAZMFFCTEA-GOTSBHOMSA-N
MW568.65 g/mol
LogP2.29
Rot. Bonds12

About (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

(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 (PubChem CID 58628213) has the molecular formula C28H32N4O7S and a molecular weight of 568.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58628213
Molecular FormulaC28H32N4O7S
Molecular Weight568.65 g/mol
Exact Mass568.20
IUPAC Name(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
SMILESCC[C@H](NC(=O)[C@@H](CC(=O)N1CCOCC1)CS(=O)(=O)Cc1ccccc1)C(=O)c1nc(-c2ccccc2)no1
InChIInChI=1S/C28H32N4O7S/c1-2-23(25(34)28-30-26(31-39-28)21-11-7-4-8-12-21)29-27(35)22(17-24(33)32-13-15-38-16-14-32)19-40(36,37)18-20-9-5-3-6-10-20/h3-12,22-23H,2,13-19H2,1H3,(H,29,35)/t22-,23-/m0/s1
InChIKeyXZWHQAZMFFCTEA-GOTSBHOMSA-N
XLogP2.29
TPSA148.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.65
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](NC(=O)[C@@H](CC(=O)N1CCOCC1)CS(=O)(=O)Cc1ccccc1)C(=O)c1nc(-c2ccccc2)no1.
What is the InChIKey of (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?
The InChIKey is XZWHQAZMFFCTEA-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H32N4O7S/c1-2-23(25(34)28-30-26(31-39-28)21-11-7-4-8-12-21)29-27(35)22(17-24(33)32-13-15-38-16-14-32)19-40(36,37)18-20-9-5-3-6-10-20/h3-12,22-23H,2,13-19H2,1H3,(H,29,35)/t22-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 568.65 g/mol, XLogP of 2.29, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58628213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).