(2R)-3-methyl-2-[[4-[4-[2-[4-(2-methylpropoxy)-3-[(4-methylsulfonylphenyl)methylcarbamoyl]phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]butanoic acid

C36H44N4O8S2 — CID 68588871

About (2R)-3-methyl-2-[[4-[4-[2-[4-(2-methylpropoxy)-3-[(4-methylsulfonylphenyl)methylcarbamoyl]phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]butanoic acid

(2R)-3-methyl-2-[[4-[4-[2-[4-(2-methylpropoxy)-3-[(4-methylsulfonylphenyl)methylcarbamoyl]phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]butanoic acid (PubChem CID 68588871) has the molecular formula C36H44N4O8S2 and a molecular weight of 724.90 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[4-[4-[2-[4-(2-methylpropoxy)-3-[(4-methylsulfonylphenyl)methylcarbamoyl]phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]butanoic acid.

Molecular Properties

• Compound Name: (2R)-3-methyl-2-[[4-[4-[2-[4-(2-methylpropoxy)-3-[(4-methylsulfonylphenyl)methylcarbamoyl]phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]butanoic acid
• PubChem CID: 68588871
• Molecular Formula: C36H44N4O8S2
• Molecular Weight: 724.90 g/mol
• Exact Mass: 724.26
• IUPAC Name: (2R)-3-methyl-2-[[4-[4-[2-[4-(2-methylpropoxy)-3-[(4-methylsulfonylphenyl)methylcarbamoyl]phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]butanoic acid
• SMILES: CC(C)COc1ccc(C#Cc2ccc(N3CCN(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)CC3)cc2)cc1C(=O)NCc1ccc(S(C)(=O)=O)cc1
• InChI: InChI=1S/C36H44N4O8S2/c1-25(2)24-48-33-17-12-28(22-32(33)35(41)37-23-29-10-15-31(16-11-29)49(5,44)45)7-6-27-8-13-30(14-9-27)39-18-20-40(21-19-39)50(46,47)38-34(26(3)4)36(42)43/h8-17,22,25-26,34,38H,18-21,23-24H2,1-5H3,(H,37,41)(H,42,43)/t34-/m1/s1
• InChIKey: GBJKWLVTTWIKAB-UUWRZZSWSA-N
• XLogP: 3.52
• TPSA: 162.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	724.90
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[4-(2-methylpropoxy)-3-[(4-methylsulfonylphenyl)methylcarbamoyl]phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]butanoic acid?

The IUPAC name of (2R)-3-methyl-2-[[4-[4-[2-[4-(2-methylpropoxy)-3-[(4-methylsulfonylphenyl)methylcarbamoyl]phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]butanoic acid (CID 68588871) is (2R)-3-methyl-2-[[4-[4-[2-[4-(2-methylpropoxy)-3-[(4-methylsulfonylphenyl)methylcarbamoyl]phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]butanoic acid.

What is the SMILES notation for (2R)-3-methyl-2-[[4-[4-[2-[4-(2-methylpropoxy)-3-[(4-methylsulfonylphenyl)methylcarbamoyl]phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]butanoic acid?

The canonical SMILES for (2R)-3-methyl-2-[[4-[4-[2-[4-(2-methylpropoxy)-3-[(4-methylsulfonylphenyl)methylcarbamoyl]phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]butanoic acid is CC(C)COc1ccc(C#Cc2ccc(N3CCN(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)CC3)cc2)cc1C(=O)NCc1ccc(S(C)(=O)=O)cc1.

What is the InChIKey of (2R)-3-methyl-2-[[4-[4-[2-[4-(2-methylpropoxy)-3-[(4-methylsulfonylphenyl)methylcarbamoyl]phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]butanoic acid?

The InChIKey is GBJKWLVTTWIKAB-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H44N4O8S2/c1-25(2)24-48-33-17-12-28(22-32(33)35(41)37-23-29-10-15-31(16-11-29)49(5,44)45)7-6-27-8-13-30(14-9-27)39-18-20-40(21-19-39)50(46,47)38-34(26(3)4)36(42)43/h8-17,22,25-26,34,38H,18-21,23-24H2,1-5H3,(H,37,41)(H,42,43)/t34-/m1/s1.

What are the key properties of (2R)-3-methyl-2-[[4-[4-[2-[4-(2-methylpropoxy)-3-[(4-methylsulfonylphenyl)methylcarbamoyl]phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]butanoic acid?

(2R)-3-methyl-2-[[4-[4-[2-[4-(2-methylpropoxy)-3-[(4-methylsulfonylphenyl)methylcarbamoyl]phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]butanoic acid has a molecular weight of 724.90 g/mol, XLogP of 3.52, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-methyl-2-[[4-[4-[2-[4-(2-methylpropoxy)-3-[(4-methylsulfonylphenyl)methylcarbamoyl]phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 68588871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).