(2R)-3-methyl-2-[[4-[4-[2-[2-[4-(2-methylpropyl)-1,3-oxazol-2-yl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]butanoic acid

C29H35N5O5S — CID 68589220

About (2R)-3-methyl-2-[[4-[4-[2-[2-[4-(2-methylpropyl)-1,3-oxazol-2-yl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]butanoic acid

(2R)-3-methyl-2-[[4-[4-[2-[2-[4-(2-methylpropyl)-1,3-oxazol-2-yl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]butanoic acid (PubChem CID 68589220) has the molecular formula C29H35N5O5S and a molecular weight of 565.70 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[4-[4-[2-[2-[4-(2-methylpropyl)-1,3-oxazol-2-yl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]butanoic acid.

Molecular Properties

• Compound Name: (2R)-3-methyl-2-[[4-[4-[2-[2-[4-(2-methylpropyl)-1,3-oxazol-2-yl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]butanoic acid
• PubChem CID: 68589220
• Molecular Formula: C29H35N5O5S
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.24
• IUPAC Name: (2R)-3-methyl-2-[[4-[4-[2-[2-[4-(2-methylpropyl)-1,3-oxazol-2-yl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]butanoic acid
• SMILES: CC(C)Cc1coc(-c2cc(C#Cc3ccc(N4CCN(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)CC4)cc3)ccn2)n1
• InChI: InChI=1S/C29H35N5O5S/c1-20(2)17-24-19-39-28(31-24)26-18-23(11-12-30-26)6-5-22-7-9-25(10-8-22)33-13-15-34(16-14-33)40(37,38)32-27(21(3)4)29(35)36/h7-12,18-21,27,32H,13-17H2,1-4H3,(H,35,36)/t27-/m1/s1
• InChIKey: FKVDUSLVXXDPDX-HHHXNRCGSA-N
• XLogP: 3.40
• TPSA: 128.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[4-[4-[2-[2-[4-(2-methylpropyl)-1,3-oxazol-2-yl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]butanoic acid?

The IUPAC name of (2R)-3-methyl-2-[[4-[4-[2-[2-[4-(2-methylpropyl)-1,3-oxazol-2-yl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]butanoic acid (CID 68589220) is (2R)-3-methyl-2-[[4-[4-[2-[2-[4-(2-methylpropyl)-1,3-oxazol-2-yl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]butanoic acid.

What is the SMILES notation for (2R)-3-methyl-2-[[4-[4-[2-[2-[4-(2-methylpropyl)-1,3-oxazol-2-yl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]butanoic acid?

The canonical SMILES for (2R)-3-methyl-2-[[4-[4-[2-[2-[4-(2-methylpropyl)-1,3-oxazol-2-yl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]butanoic acid is CC(C)Cc1coc(-c2cc(C#Cc3ccc(N4CCN(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)CC4)cc3)ccn2)n1.

What is the InChIKey of (2R)-3-methyl-2-[[4-[4-[2-[2-[4-(2-methylpropyl)-1,3-oxazol-2-yl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]butanoic acid?

The InChIKey is FKVDUSLVXXDPDX-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H35N5O5S/c1-20(2)17-24-19-39-28(31-24)26-18-23(11-12-30-26)6-5-22-7-9-25(10-8-22)33-13-15-34(16-14-33)40(37,38)32-27(21(3)4)29(35)36/h7-12,18-21,27,32H,13-17H2,1-4H3,(H,35,36)/t27-/m1/s1.

What are the key properties of (2R)-3-methyl-2-[[4-[4-[2-[2-[4-(2-methylpropyl)-1,3-oxazol-2-yl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]butanoic acid?

(2R)-3-methyl-2-[[4-[4-[2-[2-[4-(2-methylpropyl)-1,3-oxazol-2-yl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]butanoic acid has a molecular weight of 565.70 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-methyl-2-[[4-[4-[2-[2-[4-(2-methylpropyl)-1,3-oxazol-2-yl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 68589220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).