2-(prop-2-enyldisulfanyl)ethyl 3-[5-[[(6aR)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C39H46N4O9S2 — CID 129046930

About 2-(prop-2-enyldisulfanyl)ethyl 3-[5-[[(6aR)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

2-(prop-2-enyldisulfanyl)ethyl 3-[5-[[(6aR)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 129046930) has the molecular formula C39H46N4O9S2 and a molecular weight of 778.95 g/mol. Its IUPAC name is 2-(prop-2-enyldisulfanyl)ethyl 3-[5-[[(6aR)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: 2-(prop-2-enyldisulfanyl)ethyl 3-[5-[[(6aR)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 129046930
• Molecular Formula: C39H46N4O9S2
• Molecular Weight: 778.95 g/mol
• Exact Mass: 778.27
• IUPAC Name: 2-(prop-2-enyldisulfanyl)ethyl 3-[5-[[(6aR)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=CCSSCCOC(=O)N1c2cc(OCCCCCOc3cc4c(cc3OC)C(=O)N3CC(=C)C[C@@H]3C=N4)c(OC)cc2C(=O)N2CC(=C)CC2C1O
• InChI: InChI=1S/C39H46N4O9S2/c1-6-13-53-54-14-12-52-39(47)43-30-20-35(33(49-5)18-28(30)37(45)42-23-25(3)16-31(42)38(43)46)51-11-9-7-8-10-50-34-19-29-27(17-32(34)48-4)36(44)41-22-24(2)15-26(41)21-40-29/h6,17-21,26,31,38,46H,1-3,7-16,22-23H2,4-5H3/t26-,31?,38?/m1/s1
• InChIKey: BBSQTEPFHQQEHR-QHTMLDLISA-N
• XLogP: 6.43
• TPSA: 139.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.95
LogP ≤ 5	6.43
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': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-enyldisulfanyl)ethyl 3-[5-[[(6aR)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of 2-(prop-2-enyldisulfanyl)ethyl 3-[5-[[(6aR)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 129046930) is 2-(prop-2-enyldisulfanyl)ethyl 3-[5-[[(6aR)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for 2-(prop-2-enyldisulfanyl)ethyl 3-[5-[[(6aR)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for 2-(prop-2-enyldisulfanyl)ethyl 3-[5-[[(6aR)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCSSCCOC(=O)N1c2cc(OCCCCCOc3cc4c(cc3OC)C(=O)N3CC(=C)C[C@@H]3C=N4)c(OC)cc2C(=O)N2CC(=C)CC2C1O.

What is the InChIKey of 2-(prop-2-enyldisulfanyl)ethyl 3-[5-[[(6aR)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is BBSQTEPFHQQEHR-QHTMLDLISA-N. The full InChI is InChI=1S/C39H46N4O9S2/c1-6-13-53-54-14-12-52-39(47)43-30-20-35(33(49-5)18-28(30)37(45)42-23-25(3)16-31(42)38(43)46)51-11-9-7-8-10-50-34-19-29-27(17-32(34)48-4)36(44)41-22-24(2)15-26(41)21-40-29/h6,17-21,26,31,38,46H,1-3,7-16,22-23H2,4-5H3/t26-,31?,38?/m1/s1.

What are the key properties of 2-(prop-2-enyldisulfanyl)ethyl 3-[5-[[(6aR)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

2-(prop-2-enyldisulfanyl)ethyl 3-[5-[[(6aR)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 778.95 g/mol, XLogP of 6.43, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(prop-2-enyldisulfanyl)ethyl 3-[5-[[(6aR)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 129046930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).