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

C48H54N4O13 — CID 154625340

About prop-2-enyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-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)-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (PubChem CID 154625340) has the molecular formula C48H54N4O13 and a molecular weight of 894.97 g/mol. Its IUPAC name is prop-2-enyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-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)-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
• PubChem CID: 154625340
• Molecular Formula: C48H54N4O13
• Molecular Weight: 894.97 g/mol
• Exact Mass: 894.37
• IUPAC Name: prop-2-enyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
• SMILES: C=CCOC(=O)N1c2cc(OCCCCCOc3cc4c(cc3OC)C(=O)N3CC5(CC5)C[C@H]3C(O)N4C(=O)OCC=C)c(OC)cc2C(=O)N2C=C(c3ccc(OC)cc3)C[C@H]2C1O
• InChI: InChI=1S/C48H54N4O13/c1-6-17-64-46(57)51-34-24-40(38(60-4)22-32(34)42(53)49-27-30(21-36(49)44(51)55)29-11-13-31(59-3)14-12-29)62-19-9-8-10-20-63-41-25-35-33(23-39(41)61-5)43(54)50-28-48(15-16-48)26-37(50)45(56)52(35)47(58)65-18-7-2/h6-7,11-14,22-25,27,36-37,44-45,55-56H,1-2,8-10,15-21,26,28H2,3-5H3/t36-,37-,44?,45?/m0/s1
• InChIKey: LAXRJDGBPNZMNR-SBZCNWNESA-N
• XLogP: 6.51
• TPSA: 186.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.97
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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)-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-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)-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (CID 154625340) is prop-2-enyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-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)-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-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)-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate is C=CCOC(=O)N1c2cc(OCCCCCOc3cc4c(cc3OC)C(=O)N3CC5(CC5)C[C@H]3C(O)N4C(=O)OCC=C)c(OC)cc2C(=O)N2C=C(c3ccc(OC)cc3)C[C@H]2C1O.

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

The InChIKey is LAXRJDGBPNZMNR-SBZCNWNESA-N. The full InChI is InChI=1S/C48H54N4O13/c1-6-17-64-46(57)51-34-24-40(38(60-4)22-32(34)42(53)49-27-30(21-36(49)44(51)55)29-11-13-31(59-3)14-12-29)62-19-9-8-10-20-63-41-25-35-33(23-39(41)61-5)43(54)50-28-48(15-16-48)26-37(50)45(56)52(35)47(58)65-18-7-2/h6-7,11-14,22-25,27,36-37,44-45,55-56H,1-2,8-10,15-21,26,28H2,3-5H3/t36-,37-,44?,45?/m0/s1.

What are the key properties of prop-2-enyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-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)-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-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 894.97 g/mol, XLogP of 6.51, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-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 154625340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).