2-[(4-nitro-2-pyridinyl)disulfanyl]propyl (6aS)-6-hydroxy-2-methoxy-3-[3-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C40H42N6O11S2 — CID 138601546

About 2-[(4-nitro-2-pyridinyl)disulfanyl]propyl (6aS)-6-hydroxy-2-methoxy-3-[3-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

2-[(4-nitro-2-pyridinyl)disulfanyl]propyl (6aS)-6-hydroxy-2-methoxy-3-[3-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 138601546) has the molecular formula C40H42N6O11S2 and a molecular weight of 846.94 g/mol. Its IUPAC name is 2-[(4-nitro-2-pyridinyl)disulfanyl]propyl (6aS)-6-hydroxy-2-methoxy-3-[3-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: 2-[(4-nitro-2-pyridinyl)disulfanyl]propyl (6aS)-6-hydroxy-2-methoxy-3-[3-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 138601546
• Molecular Formula: C40H42N6O11S2
• Molecular Weight: 846.94 g/mol
• Exact Mass: 846.24
• IUPAC Name: 2-[(4-nitro-2-pyridinyl)disulfanyl]propyl (6aS)-6-hydroxy-2-methoxy-3-[3-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=C1CC2C=Nc3cc(OCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(=O)OCC(C)SSc4cc([N+](=O)[O-])ccn4)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C40H42N6O11S2/c1-22-11-26-18-42-29-16-34(32(53-4)14-27(29)37(47)43(26)19-22)55-9-6-10-56-35-17-30-28(15-33(35)54-5)38(48)44-20-23(2)12-31(44)39(49)45(30)40(50)57-21-24(3)58-59-36-13-25(46(51)52)7-8-41-36/h7-8,13-18,24,26,31,39,49H,1-2,6,9-12,19-21H2,3-5H3/t24?,26?,31-,39?/m0/s1
• InChIKey: DUVHWTSCCZMHQK-URNBBCILSA-N
• XLogP: 6.22
• TPSA: 195.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.94
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitro-2-pyridinyl)disulfanyl]propyl (6aS)-6-hydroxy-2-methoxy-3-[3-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of 2-[(4-nitro-2-pyridinyl)disulfanyl]propyl (6aS)-6-hydroxy-2-methoxy-3-[3-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 138601546) is 2-[(4-nitro-2-pyridinyl)disulfanyl]propyl (6aS)-6-hydroxy-2-methoxy-3-[3-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for 2-[(4-nitro-2-pyridinyl)disulfanyl]propyl (6aS)-6-hydroxy-2-methoxy-3-[3-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for 2-[(4-nitro-2-pyridinyl)disulfanyl]propyl (6aS)-6-hydroxy-2-methoxy-3-[3-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C=C1CC2C=Nc3cc(OCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(=O)OCC(C)SSc4cc([N+](=O)[O-])ccn4)c(OC)cc3C(=O)N2C1.

What is the InChIKey of 2-[(4-nitro-2-pyridinyl)disulfanyl]propyl (6aS)-6-hydroxy-2-methoxy-3-[3-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is DUVHWTSCCZMHQK-URNBBCILSA-N. The full InChI is InChI=1S/C40H42N6O11S2/c1-22-11-26-18-42-29-16-34(32(53-4)14-27(29)37(47)43(26)19-22)55-9-6-10-56-35-17-30-28(15-33(35)54-5)38(48)44-20-23(2)12-31(44)39(49)45(30)40(50)57-21-24(3)58-59-36-13-25(46(51)52)7-8-41-36/h7-8,13-18,24,26,31,39,49H,1-2,6,9-12,19-21H2,3-5H3/t24?,26?,31-,39?/m0/s1.

What are the key properties of 2-[(4-nitro-2-pyridinyl)disulfanyl]propyl (6aS)-6-hydroxy-2-methoxy-3-[3-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

2-[(4-nitro-2-pyridinyl)disulfanyl]propyl (6aS)-6-hydroxy-2-methoxy-3-[3-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 846.94 g/mol, XLogP of 6.22, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-nitro-2-pyridinyl)disulfanyl]propyl (6aS)-6-hydroxy-2-methoxy-3-[3-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 138601546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).