[(2R)-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] 3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-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

C42H48N6O11S2 — CID 142744518

About [(2R)-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] 3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-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

[(2R)-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] 3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-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 142744518) has the molecular formula C42H48N6O11S2 and a molecular weight of 877.01 g/mol. Its IUPAC name is [(2R)-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] 3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-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: [(2R)-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] 3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-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: 142744518
• Molecular Formula: C42H48N6O11S2
• Molecular Weight: 877.01 g/mol
• Exact Mass: 876.28
• IUPAC Name: [(2R)-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] 3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-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=C1CC2C(O)N(C(=O)OC[C@@H](C)SSc3ccc([N+](=O)[O-])cn3)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4CN5)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C42H48N6O11S2/c1-24-13-28-20-43-31-17-36(34(55-4)15-29(31)39(49)45(28)21-24)57-11-7-6-8-12-58-37-18-32-30(16-35(37)56-5)40(50)46-22-25(2)14-33(46)41(51)47(32)42(52)59-23-26(3)60-61-38-10-9-27(19-44-38)48(53)54/h9-10,15-19,26,28,33,41,43,51H,1-2,6-8,11-14,20-23H2,3-5H3/t26-,28+,33?,41?/m1/s1
• InChIKey: UJWQOLMSHICYFJ-KRQLHKPISA-N
• XLogP: 6.71
• TPSA: 195.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.01
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] 3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-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 [(2R)-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] 3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-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 142744518) is [(2R)-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] 3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-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 [(2R)-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] 3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-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 [(2R)-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] 3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-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=C1CC2C(O)N(C(=O)OC[C@@H](C)SSc3ccc([N+](=O)[O-])cn3)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4CN5)c(OC)cc3C(=O)N2C1.

What is the InChIKey of [(2R)-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] 3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-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 UJWQOLMSHICYFJ-KRQLHKPISA-N. The full InChI is InChI=1S/C42H48N6O11S2/c1-24-13-28-20-43-31-17-36(34(55-4)15-29(31)39(49)45(28)21-24)57-11-7-6-8-12-58-37-18-32-30(16-35(37)56-5)40(50)46-22-25(2)14-33(46)41(51)47(32)42(52)59-23-26(3)60-61-38-10-9-27(19-44-38)48(53)54/h9-10,15-19,26,28,33,41,43,51H,1-2,6-8,11-14,20-23H2,3-5H3/t26-,28+,33?,41?/m1/s1.

What are the key properties of [(2R)-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] 3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-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?

[(2R)-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] 3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-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 877.01 g/mol, XLogP of 6.71, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] 3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-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 142744518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).