2-(propan-2-yldisulfanyl)ethyl (6aS)-3-[5-[[(6aS)-2-methyl-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

C39H48N4O8S2 — CID 161413961

About 2-(propan-2-yldisulfanyl)ethyl (6aS)-3-[5-[[(6aS)-2-methyl-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-(propan-2-yldisulfanyl)ethyl (6aS)-3-[5-[[(6aS)-2-methyl-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 161413961) has the molecular formula C39H48N4O8S2 and a molecular weight of 764.97 g/mol. Its IUPAC name is 2-(propan-2-yldisulfanyl)ethyl (6aS)-3-[5-[[(6aS)-2-methyl-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-(propan-2-yldisulfanyl)ethyl (6aS)-3-[5-[[(6aS)-2-methyl-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: 161413961
• Molecular Formula: C39H48N4O8S2
• Molecular Weight: 764.97 g/mol
• Exact Mass: 764.29
• IUPAC Name: 2-(propan-2-yldisulfanyl)ethyl (6aS)-3-[5-[[(6aS)-2-methyl-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=C1C[C@H]2C=Nc3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(=O)OCCSSC(C)C)c(C)cc3C(=O)N2C1
• InChI: InChI=1S/C39H48N4O8S2/c1-23(2)53-52-13-12-51-39(47)43-31-19-35(34(48-6)17-29(31)37(45)42-22-25(4)15-32(42)38(43)46)50-11-9-7-8-10-49-33-18-30-28(16-26(33)5)36(44)41-21-24(3)14-27(41)20-40-30/h16-20,23,27,32,38,46H,3-4,7-15,21-22H2,1-2,5-6H3/t27-,32-,38?/m0/s1
• InChIKey: VVVHWBVNWYKHHL-OPXJJWQRSA-N
• XLogP: 6.95
• TPSA: 130.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.97
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-(propan-2-yldisulfanyl)ethyl (6aS)-3-[5-[[(6aS)-2-methyl-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-(propan-2-yldisulfanyl)ethyl (6aS)-3-[5-[[(6aS)-2-methyl-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 161413961) is 2-(propan-2-yldisulfanyl)ethyl (6aS)-3-[5-[[(6aS)-2-methyl-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-(propan-2-yldisulfanyl)ethyl (6aS)-3-[5-[[(6aS)-2-methyl-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-(propan-2-yldisulfanyl)ethyl (6aS)-3-[5-[[(6aS)-2-methyl-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=C1C[C@H]2C=Nc3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(=O)OCCSSC(C)C)c(C)cc3C(=O)N2C1.

What is the InChIKey of 2-(propan-2-yldisulfanyl)ethyl (6aS)-3-[5-[[(6aS)-2-methyl-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 VVVHWBVNWYKHHL-OPXJJWQRSA-N. The full InChI is InChI=1S/C39H48N4O8S2/c1-23(2)53-52-13-12-51-39(47)43-31-19-35(34(48-6)17-29(31)37(45)42-22-25(4)15-32(42)38(43)46)50-11-9-7-8-10-49-33-18-30-28(16-26(33)5)36(44)41-21-24(3)14-27(41)20-40-30/h16-20,23,27,32,38,46H,3-4,7-15,21-22H2,1-2,5-6H3/t27-,32-,38?/m0/s1.

What are the key properties of 2-(propan-2-yldisulfanyl)ethyl (6aS)-3-[5-[[(6aS)-2-methyl-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-(propan-2-yldisulfanyl)ethyl (6aS)-3-[5-[[(6aS)-2-methyl-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 764.97 g/mol, XLogP of 6.95, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(propan-2-yldisulfanyl)ethyl (6aS)-3-[5-[[(6aS)-2-methyl-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 161413961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).