2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-(2-methoxyethoxy)phenyl]ethynyl]phenyl]piperazin-1-yl]sulfanylamino]-3-methylbutanoic acid;thiohydroxylamine

C29H38N6O5S2 — CID 143664993

About 2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-(2-methoxyethoxy)phenyl]ethynyl]phenyl]piperazin-1-yl]sulfanylamino]-3-methylbutanoic acid;thiohydroxylamine

2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-(2-methoxyethoxy)phenyl]ethynyl]phenyl]piperazin-1-yl]sulfanylamino]-3-methylbutanoic acid;thiohydroxylamine (PubChem CID 143664993) has the molecular formula C29H38N6O5S2 and a molecular weight of 614.79 g/mol. Its IUPAC name is 2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-(2-methoxyethoxy)phenyl]ethynyl]phenyl]piperazin-1-yl]sulfanylamino]-3-methylbutanoic acid;thiohydroxylamine.

Molecular Properties

• Compound Name: 2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-(2-methoxyethoxy)phenyl]ethynyl]phenyl]piperazin-1-yl]sulfanylamino]-3-methylbutanoic acid;thiohydroxylamine
• PubChem CID: 143664993
• Molecular Formula: C29H38N6O5S2
• Molecular Weight: 614.79 g/mol
• Exact Mass: 614.23
• IUPAC Name: 2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-(2-methoxyethoxy)phenyl]ethynyl]phenyl]piperazin-1-yl]sulfanylamino]-3-methylbutanoic acid;thiohydroxylamine
• SMILES: COCCOc1ccc(C#Cc2ccc(N3CCN(SNC(C(=O)O)C(C)C)CC3)cc2)cc1C(=O)NCC#N.NS
• InChI: InChI=1S/C29H35N5O5S.H3NS/c1-21(2)27(29(36)37)32-40-34-16-14-33(15-17-34)24-9-6-22(7-10-24)4-5-23-8-11-26(39-19-18-38-3)25(20-23)28(35)31-13-12-30;1-2/h6-11,20-21,27,32H,13-19H2,1-3H3,(H,31,35)(H,36,37);2H,1H2
• InChIKey: IZGDCWPJNCTUQP-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 153.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.79
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-(2-methoxyethoxy)phenyl]ethynyl]phenyl]piperazin-1-yl]sulfanylamino]-3-methylbutanoic acid;thiohydroxylamine?

The IUPAC name of 2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-(2-methoxyethoxy)phenyl]ethynyl]phenyl]piperazin-1-yl]sulfanylamino]-3-methylbutanoic acid;thiohydroxylamine (CID 143664993) is 2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-(2-methoxyethoxy)phenyl]ethynyl]phenyl]piperazin-1-yl]sulfanylamino]-3-methylbutanoic acid;thiohydroxylamine.

What is the SMILES notation for 2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-(2-methoxyethoxy)phenyl]ethynyl]phenyl]piperazin-1-yl]sulfanylamino]-3-methylbutanoic acid;thiohydroxylamine?

The canonical SMILES for 2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-(2-methoxyethoxy)phenyl]ethynyl]phenyl]piperazin-1-yl]sulfanylamino]-3-methylbutanoic acid;thiohydroxylamine is COCCOc1ccc(C#Cc2ccc(N3CCN(SNC(C(=O)O)C(C)C)CC3)cc2)cc1C(=O)NCC#N.NS.

What is the InChIKey of 2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-(2-methoxyethoxy)phenyl]ethynyl]phenyl]piperazin-1-yl]sulfanylamino]-3-methylbutanoic acid;thiohydroxylamine?

The InChIKey is IZGDCWPJNCTUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O5S.H3NS/c1-21(2)27(29(36)37)32-40-34-16-14-33(15-17-34)24-9-6-22(7-10-24)4-5-23-8-11-26(39-19-18-38-3)25(20-23)28(35)31-13-12-30;1-2/h6-11,20-21,27,32H,13-19H2,1-3H3,(H,31,35)(H,36,37);2H,1H2.

What are the key properties of 2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-(2-methoxyethoxy)phenyl]ethynyl]phenyl]piperazin-1-yl]sulfanylamino]-3-methylbutanoic acid;thiohydroxylamine?

2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-(2-methoxyethoxy)phenyl]ethynyl]phenyl]piperazin-1-yl]sulfanylamino]-3-methylbutanoic acid;thiohydroxylamine has a molecular weight of 614.79 g/mol, XLogP of 2.54, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-(2-methoxyethoxy)phenyl]ethynyl]phenyl]piperazin-1-yl]sulfanylamino]-3-methylbutanoic acid;thiohydroxylamine is sourced from PubChem (CID 143664993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).