[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methyl (6S,6aS)-3-[5-[[(6aS)-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

C44H48N6O11S2 — CID 129062087

About [1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methyl (6S,6aS)-3-[5-[[(6aS)-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

[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methyl (6S,6aS)-3-[5-[[(6aS)-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 129062087) has the molecular formula C44H48N6O11S2 and a molecular weight of 901.03 g/mol. Its IUPAC name is [1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methyl (6S,6aS)-3-[5-[[(6aS)-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: [1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methyl (6S,6aS)-3-[5-[[(6aS)-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: 129062087
• Molecular Formula: C44H48N6O11S2
• Molecular Weight: 901.03 g/mol
• Exact Mass: 900.28
• IUPAC Name: [1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methyl (6S,6aS)-3-[5-[[(6aS)-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=C1C[C@H]2C=Nc3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4[C@H](O)N5C(=O)OCC4(SSc5ccc([N+](=O)[O-])cn5)CCC4)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C44H48N6O11S2/c1-26-15-29-22-45-32-19-37(35(57-3)17-30(32)40(51)47(29)23-26)59-13-6-5-7-14-60-38-20-33-31(18-36(38)58-4)41(52)48-24-27(2)16-34(48)42(53)49(33)43(54)61-25-44(11-8-12-44)63-62-39-10-9-28(21-46-39)50(55)56/h9-10,17-22,29,34,42,53H,1-2,5-8,11-16,23-25H2,3-4H3/t29-,34-,42-/m0/s1
• InChIKey: YGFQUWHQJZRHRY-DLOLPJPMSA-N
• XLogP: 7.53
• TPSA: 195.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.03
LogP ≤ 5	7.53
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 [1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methyl (6S,6aS)-3-[5-[[(6aS)-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 [1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methyl (6S,6aS)-3-[5-[[(6aS)-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 129062087) is [1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methyl (6S,6aS)-3-[5-[[(6aS)-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 [1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methyl (6S,6aS)-3-[5-[[(6aS)-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 [1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methyl (6S,6aS)-3-[5-[[(6aS)-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=C1C[C@H]2C=Nc3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4[C@H](O)N5C(=O)OCC4(SSc5ccc([N+](=O)[O-])cn5)CCC4)c(OC)cc3C(=O)N2C1.

What is the InChIKey of [1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methyl (6S,6aS)-3-[5-[[(6aS)-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 YGFQUWHQJZRHRY-DLOLPJPMSA-N. The full InChI is InChI=1S/C44H48N6O11S2/c1-26-15-29-22-45-32-19-37(35(57-3)17-30(32)40(51)47(29)23-26)59-13-6-5-7-14-60-38-20-33-31(18-36(38)58-4)41(52)48-24-27(2)16-34(48)42(53)49(33)43(54)61-25-44(11-8-12-44)63-62-39-10-9-28(21-46-39)50(55)56/h9-10,17-22,29,34,42,53H,1-2,5-8,11-16,23-25H2,3-4H3/t29-,34-,42-/m0/s1.

What are the key properties of [1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methyl (6S,6aS)-3-[5-[[(6aS)-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?

[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methyl (6S,6aS)-3-[5-[[(6aS)-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 901.03 g/mol, XLogP of 7.53, 16 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methyl (6S,6aS)-3-[5-[[(6aS)-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 129062087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).