prop-2-enyl 4-[1-[4-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate

C37H39N5O6S — CID 91114923

About prop-2-enyl 4-[1-[4-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate

prop-2-enyl 4-[1-[4-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate (PubChem CID 91114923) has the molecular formula C37H39N5O6S and a molecular weight of 681.82 g/mol. Its IUPAC name is prop-2-enyl 4-[1-[4-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate.

Molecular Properties

• Compound Name: prop-2-enyl 4-[1-[4-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate
• PubChem CID: 91114923
• Molecular Formula: C37H39N5O6S
• Molecular Weight: 681.82 g/mol
• Exact Mass: 681.26
• IUPAC Name: prop-2-enyl 4-[1-[4-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate
• SMILES: C=CCOC(=O)c1ccc(-c2nn(-c3ccc(C(=O)OCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)cc3)c3ccccc23)cc1
• InChI: InChI=1S/C37H39N5O6S/c1-2-21-47-35(44)25-14-12-24(13-15-25)33-28-8-3-4-9-30(28)42(41-33)27-18-16-26(17-19-27)36(45)48-22-7-20-38-32(43)11-6-5-10-31-34-29(23-49-31)39-37(46)40-34/h2-4,8-9,12-19,29,31,34H,1,5-7,10-11,20-23H2,(H,38,43)(H2,39,40,46)/t29-,31-,34-/m0/s1
• InChIKey: DIGXORKUZQCJLS-ZYPSJOPPSA-N
• XLogP: 5.42
• TPSA: 140.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.82
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[1-[4-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate?

The IUPAC name of prop-2-enyl 4-[1-[4-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate (CID 91114923) is prop-2-enyl 4-[1-[4-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate.

What is the SMILES notation for prop-2-enyl 4-[1-[4-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate?

The canonical SMILES for prop-2-enyl 4-[1-[4-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate is C=CCOC(=O)c1ccc(-c2nn(-c3ccc(C(=O)OCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)cc3)c3ccccc23)cc1.

What is the InChIKey of prop-2-enyl 4-[1-[4-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate?

The InChIKey is DIGXORKUZQCJLS-ZYPSJOPPSA-N. The full InChI is InChI=1S/C37H39N5O6S/c1-2-21-47-35(44)25-14-12-24(13-15-25)33-28-8-3-4-9-30(28)42(41-33)27-18-16-26(17-19-27)36(45)48-22-7-20-38-32(43)11-6-5-10-31-34-29(23-49-31)39-37(46)40-34/h2-4,8-9,12-19,29,31,34H,1,5-7,10-11,20-23H2,(H,38,43)(H2,39,40,46)/t29-,31-,34-/m0/s1.

What are the key properties of prop-2-enyl 4-[1-[4-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate?

prop-2-enyl 4-[1-[4-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate has a molecular weight of 681.82 g/mol, XLogP of 5.42, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 4-[1-[4-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate is sourced from PubChem (CID 91114923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).