tert-butyl-[2-[5-[3-[methoxy(methyl)carbamoyl]-5-[methyl(methylsulfonyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamic acid

C27H35N5O7S — CID 87544362

About tert-butyl-[2-[5-[3-[methoxy(methyl)carbamoyl]-5-[methyl(methylsulfonyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamic acid

tert-butyl-[2-[5-[3-[methoxy(methyl)carbamoyl]-5-[methyl(methylsulfonyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamic acid (PubChem CID 87544362) has the molecular formula C27H35N5O7S and a molecular weight of 573.67 g/mol. Its IUPAC name is tert-butyl-[2-[5-[3-[methoxy(methyl)carbamoyl]-5-[methyl(methylsulfonyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[2-[5-[3-[methoxy(methyl)carbamoyl]-5-[methyl(methylsulfonyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamic acid
• PubChem CID: 87544362
• Molecular Formula: C27H35N5O7S
• Molecular Weight: 573.67 g/mol
• Exact Mass: 573.23
• IUPAC Name: tert-butyl-[2-[5-[3-[methoxy(methyl)carbamoyl]-5-[methyl(methylsulfonyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamic acid
• SMILES: CON(C)C(=O)c1cc(-c2nnc(C(C)(Cc3ccccc3)N(C(=O)O)C(C)(C)C)o2)cc(N(C)S(C)(=O)=O)c1
• InChI: InChI=1S/C27H35N5O7S/c1-26(2,3)32(25(34)35)27(4,17-18-12-10-9-11-13-18)24-29-28-22(39-24)19-14-20(23(33)30(5)38-7)16-21(15-19)31(6)40(8,36)37/h9-16H,17H2,1-8H3,(H,34,35)
• InChIKey: DXHTWAVEQFBODB-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 146.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.67
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[5-[3-[methoxy(methyl)carbamoyl]-5-[methyl(methylsulfonyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamic acid?

The IUPAC name of tert-butyl-[2-[5-[3-[methoxy(methyl)carbamoyl]-5-[methyl(methylsulfonyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamic acid (CID 87544362) is tert-butyl-[2-[5-[3-[methoxy(methyl)carbamoyl]-5-[methyl(methylsulfonyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[2-[5-[3-[methoxy(methyl)carbamoyl]-5-[methyl(methylsulfonyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamic acid?

The canonical SMILES for tert-butyl-[2-[5-[3-[methoxy(methyl)carbamoyl]-5-[methyl(methylsulfonyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamic acid is CON(C)C(=O)c1cc(-c2nnc(C(C)(Cc3ccccc3)N(C(=O)O)C(C)(C)C)o2)cc(N(C)S(C)(=O)=O)c1.

What is the InChIKey of tert-butyl-[2-[5-[3-[methoxy(methyl)carbamoyl]-5-[methyl(methylsulfonyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamic acid?

The InChIKey is DXHTWAVEQFBODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O7S/c1-26(2,3)32(25(34)35)27(4,17-18-12-10-9-11-13-18)24-29-28-22(39-24)19-14-20(23(33)30(5)38-7)16-21(15-19)31(6)40(8,36)37/h9-16H,17H2,1-8H3,(H,34,35).

What are the key properties of tert-butyl-[2-[5-[3-[methoxy(methyl)carbamoyl]-5-[methyl(methylsulfonyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamic acid?

tert-butyl-[2-[5-[3-[methoxy(methyl)carbamoyl]-5-[methyl(methylsulfonyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamic acid has a molecular weight of 573.67 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[2-[5-[3-[methoxy(methyl)carbamoyl]-5-[methyl(methylsulfonyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 87544362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).