1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-[4-[2-[3-(cyanomethylcarbamoyl)-4-(2-methylpropoxy)phenyl]ethynyl]phenyl]piperazine

C30H36N5O6S- — CID 91356386

About 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-[4-[2-[3-(cyanomethylcarbamoyl)-4-(2-methylpropoxy)phenyl]ethynyl]phenyl]piperazine

1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-[4-[2-[3-(cyanomethylcarbamoyl)-4-(2-methylpropoxy)phenyl]ethynyl]phenyl]piperazine (PubChem CID 91356386) has the molecular formula C30H36N5O6S- and a molecular weight of 594.71 g/mol. Its IUPAC name is 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-[4-[2-[3-(cyanomethylcarbamoyl)-4-(2-methylpropoxy)phenyl]ethynyl]phenyl]piperazine.

Molecular Properties

• Compound Name: 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-[4-[2-[3-(cyanomethylcarbamoyl)-4-(2-methylpropoxy)phenyl]ethynyl]phenyl]piperazine
• PubChem CID: 91356386
• Molecular Formula: C30H36N5O6S-
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.24
• IUPAC Name: 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-[4-[2-[3-(cyanomethylcarbamoyl)-4-(2-methylpropoxy)phenyl]ethynyl]phenyl]piperazine
• SMILES: CC(C)COc1ccc(C#Cc2ccc(N3CCN(N(C(C(=O)O)C(C)C)S(=O)[O-])CC3)cc2)cc1C(=O)NCC#N
• InChI: InChI=1S/C30H37N5O6S/c1-21(2)20-41-27-12-9-24(19-26(27)29(36)32-14-13-31)6-5-23-7-10-25(11-8-23)33-15-17-34(18-16-33)35(42(39)40)28(22(3)4)30(37)38/h7-12,19,21-22,28H,14-18,20H2,1-4H3,(H,32,36)(H,37,38)(H,39,40)/p-1
• InChIKey: SXHMPYKFADPSIM-UHFFFAOYSA-M
• XLogP: 2.62
• TPSA: 149.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-[4-[2-[3-(cyanomethylcarbamoyl)-4-(2-methylpropoxy)phenyl]ethynyl]phenyl]piperazine?

The IUPAC name of 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-[4-[2-[3-(cyanomethylcarbamoyl)-4-(2-methylpropoxy)phenyl]ethynyl]phenyl]piperazine (CID 91356386) is 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-[4-[2-[3-(cyanomethylcarbamoyl)-4-(2-methylpropoxy)phenyl]ethynyl]phenyl]piperazine.

What is the SMILES notation for 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-[4-[2-[3-(cyanomethylcarbamoyl)-4-(2-methylpropoxy)phenyl]ethynyl]phenyl]piperazine?

The canonical SMILES for 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-[4-[2-[3-(cyanomethylcarbamoyl)-4-(2-methylpropoxy)phenyl]ethynyl]phenyl]piperazine is CC(C)COc1ccc(C#Cc2ccc(N3CCN(N(C(C(=O)O)C(C)C)S(=O)[O-])CC3)cc2)cc1C(=O)NCC#N.

What is the InChIKey of 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-[4-[2-[3-(cyanomethylcarbamoyl)-4-(2-methylpropoxy)phenyl]ethynyl]phenyl]piperazine?

The InChIKey is SXHMPYKFADPSIM-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H37N5O6S/c1-21(2)20-41-27-12-9-24(19-26(27)29(36)32-14-13-31)6-5-23-7-10-25(11-8-23)33-15-17-34(18-16-33)35(42(39)40)28(22(3)4)30(37)38/h7-12,19,21-22,28H,14-18,20H2,1-4H3,(H,32,36)(H,37,38)(H,39,40)/p-1.

What are the key properties of 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-[4-[2-[3-(cyanomethylcarbamoyl)-4-(2-methylpropoxy)phenyl]ethynyl]phenyl]piperazine?

1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-[4-[2-[3-(cyanomethylcarbamoyl)-4-(2-methylpropoxy)phenyl]ethynyl]phenyl]piperazine has a molecular weight of 594.71 g/mol, XLogP of 2.62, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-[4-[2-[3-(cyanomethylcarbamoyl)-4-(2-methylpropoxy)phenyl]ethynyl]phenyl]piperazine is sourced from PubChem (CID 91356386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).