prop-2-enyl (3aS)-7-[5-[[(6aS)-2-cyclopropyloxy-8-(4-methoxyphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-10-oxospiro[1,3,3a,4-tetrahydropyrazolo[5,1-c][1,4]benzodiazepine-2,1'-cyclopropane]-5-carboxylate

C55H69N5O12Si — CID 176584685

About prop-2-enyl (3aS)-7-[5-[[(6aS)-2-cyclopropyloxy-8-(4-methoxyphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-10-oxospiro[1,3,3a,4-tetrahydropyrazolo[5,1-c][1,4]benzodiazepine-2,1'-cyclopropane]-5-carboxylate

prop-2-enyl (3aS)-7-[5-[[(6aS)-2-cyclopropyloxy-8-(4-methoxyphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-10-oxospiro[1,3,3a,4-tetrahydropyrazolo[5,1-c][1,4]benzodiazepine-2,1'-cyclopropane]-5-carboxylate (PubChem CID 176584685) has the molecular formula C55H69N5O12Si and a molecular weight of 1020.27 g/mol. Its IUPAC name is prop-2-enyl (3aS)-7-[5-[[(6aS)-2-cyclopropyloxy-8-(4-methoxyphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-10-oxospiro[1,3,3a,4-tetrahydropyrazolo[5,1-c][1,4]benzodiazepine-2,1'-cyclopropane]-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (3aS)-7-[5-[[(6aS)-2-cyclopropyloxy-8-(4-methoxyphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-10-oxospiro[1,3,3a,4-tetrahydropyrazolo[5,1-c][1,4]benzodiazepine-2,1'-cyclopropane]-5-carboxylate
• PubChem CID: 176584685
• Molecular Formula: C55H69N5O12Si
• Molecular Weight: 1020.27 g/mol
• Exact Mass: 1019.47
• IUPAC Name: prop-2-enyl (3aS)-7-[5-[[(6aS)-2-cyclopropyloxy-8-(4-methoxyphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-10-oxospiro[1,3,3a,4-tetrahydropyrazolo[5,1-c][1,4]benzodiazepine-2,1'-cyclopropane]-5-carboxylate
• SMILES: C=CCOC(=O)N1C[C@@H]2CC(c3ccc(OC)cc3)=CN2C(=O)c2cc(OC3CC3)c(OCCCCCOc3cc4c(cc3OC)C(=O)N3NC5(CC5)C[C@H]3C(O[Si](C)(C)C(C)(C)C)N4C(=O)OCC=C)cc21
• InChI: InChI=1S/C55H69N5O12Si/c1-10-23-69-52(63)58-34-37-27-36(35-15-17-38(65-6)18-16-35)33-57(37)49(61)40-29-48(71-39-19-20-39)47(30-42(40)58)68-26-14-12-13-25-67-46-31-43-41(28-45(46)66-7)50(62)60-44(32-55(56-60)21-22-55)51(59(43)53(64)70-24-11-2)72-73(8,9)54(3,4)5/h10-11,15-18,28-31,33,37,39,44,51,56H,1-2,12-14,19-27,32,34H2,3-9H3/t37-,44-,51?/m0/s1
• InChIKey: HNZCVNGUCPLWMI-MZHKUNBISA-N
• XLogP: 10.01
• TPSA: 167.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.27
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 (3aS)-7-[5-[[(6aS)-2-cyclopropyloxy-8-(4-methoxyphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-10-oxospiro[1,3,3a,4-tetrahydropyrazolo[5,1-c][1,4]benzodiazepine-2,1'-cyclopropane]-5-carboxylate?

The IUPAC name of prop-2-enyl (3aS)-7-[5-[[(6aS)-2-cyclopropyloxy-8-(4-methoxyphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-10-oxospiro[1,3,3a,4-tetrahydropyrazolo[5,1-c][1,4]benzodiazepine-2,1'-cyclopropane]-5-carboxylate (CID 176584685) is prop-2-enyl (3aS)-7-[5-[[(6aS)-2-cyclopropyloxy-8-(4-methoxyphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-10-oxospiro[1,3,3a,4-tetrahydropyrazolo[5,1-c][1,4]benzodiazepine-2,1'-cyclopropane]-5-carboxylate.

What is the SMILES notation for prop-2-enyl (3aS)-7-[5-[[(6aS)-2-cyclopropyloxy-8-(4-methoxyphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-10-oxospiro[1,3,3a,4-tetrahydropyrazolo[5,1-c][1,4]benzodiazepine-2,1'-cyclopropane]-5-carboxylate?

The canonical SMILES for prop-2-enyl (3aS)-7-[5-[[(6aS)-2-cyclopropyloxy-8-(4-methoxyphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-10-oxospiro[1,3,3a,4-tetrahydropyrazolo[5,1-c][1,4]benzodiazepine-2,1'-cyclopropane]-5-carboxylate is C=CCOC(=O)N1C[C@@H]2CC(c3ccc(OC)cc3)=CN2C(=O)c2cc(OC3CC3)c(OCCCCCOc3cc4c(cc3OC)C(=O)N3NC5(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 (3aS)-7-[5-[[(6aS)-2-cyclopropyloxy-8-(4-methoxyphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-10-oxospiro[1,3,3a,4-tetrahydropyrazolo[5,1-c][1,4]benzodiazepine-2,1'-cyclopropane]-5-carboxylate?

The InChIKey is HNZCVNGUCPLWMI-MZHKUNBISA-N. The full InChI is InChI=1S/C55H69N5O12Si/c1-10-23-69-52(63)58-34-37-27-36(35-15-17-38(65-6)18-16-35)33-57(37)49(61)40-29-48(71-39-19-20-39)47(30-42(40)58)68-26-14-12-13-25-67-46-31-43-41(28-45(46)66-7)50(62)60-44(32-55(56-60)21-22-55)51(59(43)53(64)70-24-11-2)72-73(8,9)54(3,4)5/h10-11,15-18,28-31,33,37,39,44,51,56H,1-2,12-14,19-27,32,34H2,3-9H3/t37-,44-,51?/m0/s1.

What are the key properties of prop-2-enyl (3aS)-7-[5-[[(6aS)-2-cyclopropyloxy-8-(4-methoxyphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-10-oxospiro[1,3,3a,4-tetrahydropyrazolo[5,1-c][1,4]benzodiazepine-2,1'-cyclopropane]-5-carboxylate?

prop-2-enyl (3aS)-7-[5-[[(6aS)-2-cyclopropyloxy-8-(4-methoxyphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-10-oxospiro[1,3,3a,4-tetrahydropyrazolo[5,1-c][1,4]benzodiazepine-2,1'-cyclopropane]-5-carboxylate has a molecular weight of 1020.27 g/mol, XLogP of 10.01, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (3aS)-7-[5-[[(6aS)-2-cyclopropyloxy-8-(4-methoxyphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-10-oxospiro[1,3,3a,4-tetrahydropyrazolo[5,1-c][1,4]benzodiazepine-2,1'-cyclopropane]-5-carboxylate is sourced from PubChem (CID 176584685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).