3-[2-[[4-[2-[2-[(1-methylpyrazol-3-yl)methylsulfonyl]-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]benzoyl]amino]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C35H37N7O6S — CID 172616513

About 3-[2-[[4-[2-[2-[(1-methylpyrazol-3-yl)methylsulfonyl]-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]benzoyl]amino]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

3-[2-[[4-[2-[2-[(1-methylpyrazol-3-yl)methylsulfonyl]-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]benzoyl]amino]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 172616513) has the molecular formula C35H37N7O6S and a molecular weight of 683.79 g/mol. Its IUPAC name is 3-[2-[[4-[2-[2-[(1-methylpyrazol-3-yl)methylsulfonyl]-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]benzoyl]amino]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[[4-[2-[2-[(1-methylpyrazol-3-yl)methylsulfonyl]-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]benzoyl]amino]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• PubChem CID: 172616513
• Molecular Formula: C35H37N7O6S
• Molecular Weight: 683.79 g/mol
• Exact Mass: 683.25
• IUPAC Name: 3-[2-[[4-[2-[2-[(1-methylpyrazol-3-yl)methylsulfonyl]-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]benzoyl]amino]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• SMILES: Cn1ccc(CS(=O)(=O)c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(C(=O)NCCN3CC4C(C3)C4C(=O)O)cc2)n1
• InChI: InChI=1S/C35H37N7O6S/c1-41-15-12-28(40-41)22-49(47,48)31-11-10-27(34(44)36-13-2-3-24-18-38-39-19-24)17-26(31)9-6-23-4-7-25(8-5-23)33(43)37-14-16-42-20-29-30(21-42)32(29)35(45)46/h4-5,7-8,10-12,15,17-19,29-30,32H,2-3,13-14,16,20-22H2,1H3,(H,36,44)(H,37,43)(H,38,39)(H,45,46)
• InChIKey: IJEXSAOSQNGKNG-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 179.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.79
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[2-[2-[(1-methylpyrazol-3-yl)methylsulfonyl]-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]benzoyl]amino]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?

The IUPAC name of 3-[2-[[4-[2-[2-[(1-methylpyrazol-3-yl)methylsulfonyl]-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]benzoyl]amino]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 172616513) is 3-[2-[[4-[2-[2-[(1-methylpyrazol-3-yl)methylsulfonyl]-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]benzoyl]amino]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

What is the SMILES notation for 3-[2-[[4-[2-[2-[(1-methylpyrazol-3-yl)methylsulfonyl]-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]benzoyl]amino]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?

The canonical SMILES for 3-[2-[[4-[2-[2-[(1-methylpyrazol-3-yl)methylsulfonyl]-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]benzoyl]amino]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is Cn1ccc(CS(=O)(=O)c2ccc(C(=O)NCCCc3cn[nH]c3)cc2C#Cc2ccc(C(=O)NCCN3CC4C(C3)C4C(=O)O)cc2)n1.

What is the InChIKey of 3-[2-[[4-[2-[2-[(1-methylpyrazol-3-yl)methylsulfonyl]-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]benzoyl]amino]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?

The InChIKey is IJEXSAOSQNGKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N7O6S/c1-41-15-12-28(40-41)22-49(47,48)31-11-10-27(34(44)36-13-2-3-24-18-38-39-19-24)17-26(31)9-6-23-4-7-25(8-5-23)33(43)37-14-16-42-20-29-30(21-42)32(29)35(45)46/h4-5,7-8,10-12,15,17-19,29-30,32H,2-3,13-14,16,20-22H2,1H3,(H,36,44)(H,37,43)(H,38,39)(H,45,46).

What are the key properties of 3-[2-[[4-[2-[2-[(1-methylpyrazol-3-yl)methylsulfonyl]-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]benzoyl]amino]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?

3-[2-[[4-[2-[2-[(1-methylpyrazol-3-yl)methylsulfonyl]-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]benzoyl]amino]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 683.79 g/mol, XLogP of 1.87, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[4-[2-[2-[(1-methylpyrazol-3-yl)methylsulfonyl]-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]benzoyl]amino]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 172616513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).