prop-2-enyl (6aS)-3-[5-[[(6aS)-8-(4-cyclobutylsulfanylphenyl)-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate

C57H72N4O11SSi — CID 176584643

About prop-2-enyl (6aS)-3-[5-[[(6aS)-8-(4-cyclobutylsulfanylphenyl)-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate

prop-2-enyl (6aS)-3-[5-[[(6aS)-8-(4-cyclobutylsulfanylphenyl)-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (PubChem CID 176584643) has the molecular formula C57H72N4O11SSi and a molecular weight of 1049.37 g/mol. Its IUPAC name is prop-2-enyl (6aS)-3-[5-[[(6aS)-8-(4-cyclobutylsulfanylphenyl)-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (6aS)-3-[5-[[(6aS)-8-(4-cyclobutylsulfanylphenyl)-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
• PubChem CID: 176584643
• Molecular Formula: C57H72N4O11SSi
• Molecular Weight: 1049.37 g/mol
• Exact Mass: 1048.47
• IUPAC Name: prop-2-enyl (6aS)-3-[5-[[(6aS)-8-(4-cyclobutylsulfanylphenyl)-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
• SMILES: C=CCOC(=O)N1C[C@@H]2CC(c3ccc(SC4CCC4)cc3)=CN2C(=O)c2cc(OC)c(OCCCCCOc3cc4c(cc3OC)C(=O)N3CC5(CC5)C[C@H]3C(O[Si](C)(C)C(C)(C)C)N4C(=O)OCC=C)cc21
• InChI: InChI=1S/C57H72N4O11SSi/c1-10-24-70-54(64)59-35-39-28-38(37-18-20-41(21-19-37)73-40-16-15-17-40)34-58(39)51(62)42-29-47(66-6)49(31-44(42)59)68-26-13-12-14-27-69-50-32-45-43(30-48(50)67-7)52(63)60-36-57(22-23-57)33-46(60)53(61(45)55(65)71-25-11-2)72-74(8,9)56(3,4)5/h10-11,18-21,29-32,34,39-40,46,53H,1-2,12-17,22-28,33,35-36H2,3-9H3/t39-,46-,53?/m0/s1
• InChIKey: BZQTWFPWJSZGAY-ISJZBRJRSA-N
• XLogP: 11.86
• TPSA: 145.85 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.37
LogP ≤ 5	11.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (6aS)-3-[5-[[(6aS)-8-(4-cyclobutylsulfanylphenyl)-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

The IUPAC name of prop-2-enyl (6aS)-3-[5-[[(6aS)-8-(4-cyclobutylsulfanylphenyl)-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (CID 176584643) is prop-2-enyl (6aS)-3-[5-[[(6aS)-8-(4-cyclobutylsulfanylphenyl)-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate.

What is the SMILES notation for prop-2-enyl (6aS)-3-[5-[[(6aS)-8-(4-cyclobutylsulfanylphenyl)-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

The canonical SMILES for prop-2-enyl (6aS)-3-[5-[[(6aS)-8-(4-cyclobutylsulfanylphenyl)-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate is C=CCOC(=O)N1C[C@@H]2CC(c3ccc(SC4CCC4)cc3)=CN2C(=O)c2cc(OC)c(OCCCCCOc3cc4c(cc3OC)C(=O)N3CC5(CC5)C[C@H]3C(O[Si](C)(C)C(C)(C)C)N4C(=O)OCC=C)cc21.

What is the InChIKey of prop-2-enyl (6aS)-3-[5-[[(6aS)-8-(4-cyclobutylsulfanylphenyl)-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

The InChIKey is BZQTWFPWJSZGAY-ISJZBRJRSA-N. The full InChI is InChI=1S/C57H72N4O11SSi/c1-10-24-70-54(64)59-35-39-28-38(37-18-20-41(21-19-37)73-40-16-15-17-40)34-58(39)51(62)42-29-47(66-6)49(31-44(42)59)68-26-13-12-14-27-69-50-32-45-43(30-48(50)67-7)52(63)60-36-57(22-23-57)33-46(60)53(61(45)55(65)71-25-11-2)72-74(8,9)56(3,4)5/h10-11,18-21,29-32,34,39-40,46,53H,1-2,12-17,22-28,33,35-36H2,3-9H3/t39-,46-,53?/m0/s1.

What are the key properties of prop-2-enyl (6aS)-3-[5-[[(6aS)-8-(4-cyclobutylsulfanylphenyl)-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

prop-2-enyl (6aS)-3-[5-[[(6aS)-8-(4-cyclobutylsulfanylphenyl)-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate has a molecular weight of 1049.37 g/mol, XLogP of 11.86, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (6aS)-3-[5-[[(6aS)-8-(4-cyclobutylsulfanylphenyl)-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate is sourced from PubChem (CID 176584643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).