tert-butyl 3-[3-[3-amino-5-carbamoyl-2-[[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-sulfamoylbenzimidazol-1-yl]but-2-enyl]amino]phenoxy]propoxy]azetidine-1-carboxylate

C36H48N10O8S — CID 171430621

About tert-butyl 3-[3-[3-amino-5-carbamoyl-2-[[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-sulfamoylbenzimidazol-1-yl]but-2-enyl]amino]phenoxy]propoxy]azetidine-1-carboxylate

tert-butyl 3-[3-[3-amino-5-carbamoyl-2-[[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-sulfamoylbenzimidazol-1-yl]but-2-enyl]amino]phenoxy]propoxy]azetidine-1-carboxylate (PubChem CID 171430621) has the molecular formula C36H48N10O8S and a molecular weight of 780.91 g/mol. Its IUPAC name is tert-butyl 3-[3-[3-amino-5-carbamoyl-2-[[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-sulfamoylbenzimidazol-1-yl]but-2-enyl]amino]phenoxy]propoxy]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[3-amino-5-carbamoyl-2-[[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-sulfamoylbenzimidazol-1-yl]but-2-enyl]amino]phenoxy]propoxy]azetidine-1-carboxylate
• PubChem CID: 171430621
• Molecular Formula: C36H48N10O8S
• Molecular Weight: 780.91 g/mol
• Exact Mass: 780.34
• IUPAC Name: tert-butyl 3-[3-[3-amino-5-carbamoyl-2-[[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-sulfamoylbenzimidazol-1-yl]but-2-enyl]amino]phenoxy]propoxy]azetidine-1-carboxylate
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(S(N)(=O)=O)ccc2n1C/C=C/CNc1c(N)cc(C(N)=O)cc1OCCCOC1CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C36H48N10O8S/c1-6-46-29(16-22(2)43-46)33(48)42-34-41-27-19-25(55(39,50)51)10-11-28(27)45(34)13-8-7-12-40-31-26(37)17-23(32(38)47)18-30(31)53-15-9-14-52-24-20-44(21-24)35(49)54-36(3,4)5/h7-8,10-11,16-19,24,40H,6,9,12-15,20-21,37H2,1-5H3,(H2,38,47)(H2,39,50,51)(H,41,42,48)/b8-7+
• InChIKey: MXWMSUAKOZYIQB-BQYQJAHWSA-N
• XLogP: 3.22
• TPSA: 254.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.91
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[3-amino-5-carbamoyl-2-[[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-sulfamoylbenzimidazol-1-yl]but-2-enyl]amino]phenoxy]propoxy]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[3-[3-amino-5-carbamoyl-2-[[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-sulfamoylbenzimidazol-1-yl]but-2-enyl]amino]phenoxy]propoxy]azetidine-1-carboxylate (CID 171430621) is tert-butyl 3-[3-[3-amino-5-carbamoyl-2-[[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-sulfamoylbenzimidazol-1-yl]but-2-enyl]amino]phenoxy]propoxy]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[3-[3-amino-5-carbamoyl-2-[[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-sulfamoylbenzimidazol-1-yl]but-2-enyl]amino]phenoxy]propoxy]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[3-[3-amino-5-carbamoyl-2-[[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-sulfamoylbenzimidazol-1-yl]but-2-enyl]amino]phenoxy]propoxy]azetidine-1-carboxylate is CCn1nc(C)cc1C(=O)Nc1nc2cc(S(N)(=O)=O)ccc2n1C/C=C/CNc1c(N)cc(C(N)=O)cc1OCCCOC1CN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 3-[3-[3-amino-5-carbamoyl-2-[[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-sulfamoylbenzimidazol-1-yl]but-2-enyl]amino]phenoxy]propoxy]azetidine-1-carboxylate?

The InChIKey is MXWMSUAKOZYIQB-BQYQJAHWSA-N. The full InChI is InChI=1S/C36H48N10O8S/c1-6-46-29(16-22(2)43-46)33(48)42-34-41-27-19-25(55(39,50)51)10-11-28(27)45(34)13-8-7-12-40-31-26(37)17-23(32(38)47)18-30(31)53-15-9-14-52-24-20-44(21-24)35(49)54-36(3,4)5/h7-8,10-11,16-19,24,40H,6,9,12-15,20-21,37H2,1-5H3,(H2,38,47)(H2,39,50,51)(H,41,42,48)/b8-7+.

What are the key properties of tert-butyl 3-[3-[3-amino-5-carbamoyl-2-[[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-sulfamoylbenzimidazol-1-yl]but-2-enyl]amino]phenoxy]propoxy]azetidine-1-carboxylate?

tert-butyl 3-[3-[3-amino-5-carbamoyl-2-[[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-sulfamoylbenzimidazol-1-yl]but-2-enyl]amino]phenoxy]propoxy]azetidine-1-carboxylate has a molecular weight of 780.91 g/mol, XLogP of 3.22, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[3-amino-5-carbamoyl-2-[[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-sulfamoylbenzimidazol-1-yl]but-2-enyl]amino]phenoxy]propoxy]azetidine-1-carboxylate is sourced from PubChem (CID 171430621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).