(2R)-2-[[4-[4-[2-[2-[(4-fluorophenyl)methylcarbamoyl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid

C30H32FN5O5S — CID 68588894

About (2R)-2-[[4-[4-[2-[2-[(4-fluorophenyl)methylcarbamoyl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid

(2R)-2-[[4-[4-[2-[2-[(4-fluorophenyl)methylcarbamoyl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 68588894) has the molecular formula C30H32FN5O5S and a molecular weight of 593.68 g/mol. Its IUPAC name is (2R)-2-[[4-[4-[2-[2-[(4-fluorophenyl)methylcarbamoyl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[4-[4-[2-[2-[(4-fluorophenyl)methylcarbamoyl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid
• PubChem CID: 68588894
• Molecular Formula: C30H32FN5O5S
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.21
• IUPAC Name: (2R)-2-[[4-[4-[2-[2-[(4-fluorophenyl)methylcarbamoyl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid
• SMILES: CC(C)[C@@H](NS(=O)(=O)N1CCN(c2ccc(C#Cc3ccnc(C(=O)NCc4ccc(F)cc4)c3)cc2)CC1)C(=O)O
• InChI: InChI=1S/C30H32FN5O5S/c1-21(2)28(30(38)39)34-42(40,41)36-17-15-35(16-18-36)26-11-7-22(8-12-26)3-4-23-13-14-32-27(19-23)29(37)33-20-24-5-9-25(31)10-6-24/h5-14,19,21,28,34H,15-18,20H2,1-2H3,(H,33,37)(H,38,39)/t28-/m1/s1
• InChIKey: LEGTYNZCUSAJFH-MUUNZHRXSA-N
• XLogP: 2.62
• TPSA: 131.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[4-[4-[2-[2-[(4-fluorophenyl)methylcarbamoyl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid (CID 68588894) is (2R)-2-[[4-[4-[2-[2-[(4-fluorophenyl)methylcarbamoyl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid.

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

The canonical SMILES for (2R)-2-[[4-[4-[2-[2-[(4-fluorophenyl)methylcarbamoyl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@@H](NS(=O)(=O)N1CCN(c2ccc(C#Cc3ccnc(C(=O)NCc4ccc(F)cc4)c3)cc2)CC1)C(=O)O.

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

The InChIKey is LEGTYNZCUSAJFH-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H32FN5O5S/c1-21(2)28(30(38)39)34-42(40,41)36-17-15-35(16-18-36)26-11-7-22(8-12-26)3-4-23-13-14-32-27(19-23)29(37)33-20-24-5-9-25(31)10-6-24/h5-14,19,21,28,34H,15-18,20H2,1-2H3,(H,33,37)(H,38,39)/t28-/m1/s1.

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

(2R)-2-[[4-[4-[2-[2-[(4-fluorophenyl)methylcarbamoyl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 593.68 g/mol, XLogP of 2.62, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[4-[2-[2-[(4-fluorophenyl)methylcarbamoyl]-4-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 68588894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).