(2R)-2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-phenylmethoxyphenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid

C33H35N5O6S — CID 87507669

About (2R)-2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-phenylmethoxyphenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid

(2R)-2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-phenylmethoxyphenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 87507669) has the molecular formula C33H35N5O6S and a molecular weight of 629.74 g/mol. Its IUPAC name is (2R)-2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-phenylmethoxyphenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-phenylmethoxyphenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid
• PubChem CID: 87507669
• Molecular Formula: C33H35N5O6S
• Molecular Weight: 629.74 g/mol
• Exact Mass: 629.23
• IUPAC Name: (2R)-2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-phenylmethoxyphenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid
• SMILES: CC(C)[C@@H](NS(=O)(=O)N1CCN(c2ccc(C#Cc3ccc(OCc4ccccc4)c(C(=O)NCC#N)c3)cc2)CC1)C(=O)O
• InChI: InChI=1S/C33H35N5O6S/c1-24(2)31(33(40)41)36-45(42,43)38-20-18-37(19-21-38)28-13-10-25(11-14-28)8-9-26-12-15-30(29(22-26)32(39)35-17-16-34)44-23-27-6-4-3-5-7-27/h3-7,10-15,22,24,31,36H,17-21,23H2,1-2H3,(H,35,39)(H,40,41)/t31-/m1/s1
• InChIKey: QYEWOICXXDPGPQ-WJOKGBTCSA-N
• XLogP: 2.98
• TPSA: 152.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.74
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-phenylmethoxyphenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid?

The IUPAC name of (2R)-2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-phenylmethoxyphenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid (CID 87507669) is (2R)-2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-phenylmethoxyphenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid.

What is the SMILES notation for (2R)-2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-phenylmethoxyphenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid?

The canonical SMILES for (2R)-2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-phenylmethoxyphenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@@H](NS(=O)(=O)N1CCN(c2ccc(C#Cc3ccc(OCc4ccccc4)c(C(=O)NCC#N)c3)cc2)CC1)C(=O)O.

What is the InChIKey of (2R)-2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-phenylmethoxyphenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid?

The InChIKey is QYEWOICXXDPGPQ-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H35N5O6S/c1-24(2)31(33(40)41)36-45(42,43)38-20-18-37(19-21-38)28-13-10-25(11-14-28)8-9-26-12-15-30(29(22-26)32(39)35-17-16-34)44-23-27-6-4-3-5-7-27/h3-7,10-15,22,24,31,36H,17-21,23H2,1-2H3,(H,35,39)(H,40,41)/t31-/m1/s1.

What are the key properties of (2R)-2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-phenylmethoxyphenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid?

(2R)-2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-phenylmethoxyphenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 629.74 g/mol, XLogP of 2.98, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-phenylmethoxyphenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 87507669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).