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

C27H31N5O7S — CID 10239892

About 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

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 (PubChem CID 10239892) has the molecular formula C27H31N5O7S and a molecular weight of 569.64 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 10239892
• Molecular Formula: C27H31N5O7S
• Molecular Weight: 569.64 g/mol
• Exact Mass: 569.19
• IUPAC Name: 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
• SMILES: CC[C@@H](NC(=O)[C@H](CS(=O)(=O)Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)c1nc(-c2ccccc2)no1
• InChI: InChI=1S/C27H31N5O7S/c1-2-21(23(33)26-30-24(31-39-26)20-11-7-4-8-12-20)28-25(34)22(29-27(35)32-13-15-38-16-14-32)18-40(36,37)17-19-9-5-3-6-10-19/h3-12,21-22H,2,13-18H2,1H3,(H,28,34)(H,29,35)/t21-,22+/m1/s1
• InChIKey: NDMDDXDZHTVIMJ-YADHBBJMSA-N
• XLogP: 1.84
• TPSA: 160.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.64
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC[C@@H](NC(=O)[C@H](CS(=O)(=O)Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)c1nc(-c2ccccc2)no1.

What is the InChIKey of 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?

The InChIKey is NDMDDXDZHTVIMJ-YADHBBJMSA-N. The full InChI is InChI=1S/C27H31N5O7S/c1-2-21(23(33)26-30-24(31-39-26)20-11-7-4-8-12-20)28-25(34)22(29-27(35)32-13-15-38-16-14-32)18-40(36,37)17-19-9-5-3-6-10-19/h3-12,21-22H,2,13-18H2,1H3,(H,28,34)(H,29,35)/t21-,22+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 569.64 g/mol, XLogP of 1.84, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 10239892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).