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

C54H62N4O12 — CID 176584605

About prop-2-enyl (6aS)-3-[5-[[(6aS)-2-methoxy-8-[4-(oxan-4-yl)phenyl]-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-cyclopropyloxy-6-hydroxy-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)-2-methoxy-8-[4-(oxan-4-yl)phenyl]-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-cyclopropyloxy-6-hydroxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (PubChem CID 176584605) has the molecular formula C54H62N4O12 and a molecular weight of 959.11 g/mol. Its IUPAC name is prop-2-enyl (6aS)-3-[5-[[(6aS)-2-methoxy-8-[4-(oxan-4-yl)phenyl]-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-cyclopropyloxy-6-hydroxy-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)-2-methoxy-8-[4-(oxan-4-yl)phenyl]-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-cyclopropyloxy-6-hydroxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
• PubChem CID: 176584605
• Molecular Formula: C54H62N4O12
• Molecular Weight: 959.11 g/mol
• Exact Mass: 958.44
• IUPAC Name: prop-2-enyl (6aS)-3-[5-[[(6aS)-2-methoxy-8-[4-(oxan-4-yl)phenyl]-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-cyclopropyloxy-6-hydroxy-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(C4CCOCC4)cc3)=CN2C(=O)c2cc(OC)c(OCCCCCOc3cc4c(cc3OC3CC3)C(=O)N3CC5(CC5)C[C@H]3C(O)N4C(=O)OCC=C)cc21
• InChI: InChI=1S/C54H62N4O12/c1-4-19-68-52(62)56-32-38-25-37(35-11-9-34(10-12-35)36-15-23-65-24-16-36)31-55(38)49(59)40-26-45(64-3)46(28-42(40)56)66-21-7-6-8-22-67-47-29-43-41(27-48(47)70-39-13-14-39)50(60)57-33-54(17-18-54)30-44(57)51(61)58(43)53(63)69-20-5-2/h4-5,9-12,26-29,31,36,38-39,44,51,61H,1-2,6-8,13-25,30,32-33H2,3H3/t38-,44-,51?/m0/s1
• InChIKey: BVVDRNPBCYNOMU-NZQWORDJSA-N
• XLogP: 8.61
• TPSA: 166.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.11
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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)-2-methoxy-8-[4-(oxan-4-yl)phenyl]-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-cyclopropyloxy-6-hydroxy-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)-2-methoxy-8-[4-(oxan-4-yl)phenyl]-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-cyclopropyloxy-6-hydroxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (CID 176584605) is prop-2-enyl (6aS)-3-[5-[[(6aS)-2-methoxy-8-[4-(oxan-4-yl)phenyl]-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-cyclopropyloxy-6-hydroxy-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)-2-methoxy-8-[4-(oxan-4-yl)phenyl]-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-cyclopropyloxy-6-hydroxy-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)-2-methoxy-8-[4-(oxan-4-yl)phenyl]-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-cyclopropyloxy-6-hydroxy-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(C4CCOCC4)cc3)=CN2C(=O)c2cc(OC)c(OCCCCCOc3cc4c(cc3OC3CC3)C(=O)N3CC5(CC5)C[C@H]3C(O)N4C(=O)OCC=C)cc21.

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

The InChIKey is BVVDRNPBCYNOMU-NZQWORDJSA-N. The full InChI is InChI=1S/C54H62N4O12/c1-4-19-68-52(62)56-32-38-25-37(35-11-9-34(10-12-35)36-15-23-65-24-16-36)31-55(38)49(59)40-26-45(64-3)46(28-42(40)56)66-21-7-6-8-22-67-47-29-43-41(27-48(47)70-39-13-14-39)50(60)57-33-54(17-18-54)30-44(57)51(61)58(43)53(63)69-20-5-2/h4-5,9-12,26-29,31,36,38-39,44,51,61H,1-2,6-8,13-25,30,32-33H2,3H3/t38-,44-,51?/m0/s1.

What are the key properties of prop-2-enyl (6aS)-3-[5-[[(6aS)-2-methoxy-8-[4-(oxan-4-yl)phenyl]-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-cyclopropyloxy-6-hydroxy-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)-2-methoxy-8-[4-(oxan-4-yl)phenyl]-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-cyclopropyloxy-6-hydroxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate has a molecular weight of 959.11 g/mol, XLogP of 8.61, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (6aS)-3-[5-[[(6aS)-2-methoxy-8-[4-(oxan-4-yl)phenyl]-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-cyclopropyloxy-6-hydroxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate is sourced from PubChem (CID 176584605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).