methyl 4-[(6aS)-3-[5-[[(6aS)-8-(4-aminophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoate

C45H43N5O8 — CID 71553969

About methyl 4-[(6aS)-3-[5-[[(6aS)-8-(4-aminophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoate

methyl 4-[(6aS)-3-[5-[[(6aS)-8-(4-aminophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoate (PubChem CID 71553969) has the molecular formula C45H43N5O8 and a molecular weight of 781.87 g/mol. Its IUPAC name is methyl 4-[(6aS)-3-[5-[[(6aS)-8-(4-aminophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(6aS)-3-[5-[[(6aS)-8-(4-aminophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoate
• PubChem CID: 71553969
• Molecular Formula: C45H43N5O8
• Molecular Weight: 781.87 g/mol
• Exact Mass: 781.31
• IUPAC Name: methyl 4-[(6aS)-3-[5-[[(6aS)-8-(4-aminophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoate
• SMILES: COC(=O)c1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(N)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1
• InChI: InChI=1S/C45H43N5O8/c1-54-39-19-35-37(47-23-33-17-30(25-49(33)43(35)51)27-7-9-29(10-8-27)45(53)56-3)21-41(39)57-15-5-4-6-16-58-42-22-38-36(20-40(42)55-2)44(52)50-26-31(18-34(50)24-48-38)28-11-13-32(46)14-12-28/h7-14,19-26,33-34H,4-6,15-18,46H2,1-3H3/t33-,34-/m0/s1
• InChIKey: UXWJCHXEPDMCLA-HEVIKAOCSA-N
• XLogP: 7.64
• TPSA: 154.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.87
LogP ≤ 5	7.64
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': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6aS)-3-[5-[[(6aS)-8-(4-aminophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoate?

The IUPAC name of methyl 4-[(6aS)-3-[5-[[(6aS)-8-(4-aminophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoate (CID 71553969) is methyl 4-[(6aS)-3-[5-[[(6aS)-8-(4-aminophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoate.

What is the SMILES notation for methyl 4-[(6aS)-3-[5-[[(6aS)-8-(4-aminophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoate?

The canonical SMILES for methyl 4-[(6aS)-3-[5-[[(6aS)-8-(4-aminophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoate is COC(=O)c1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(N)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1.

What is the InChIKey of methyl 4-[(6aS)-3-[5-[[(6aS)-8-(4-aminophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoate?

The InChIKey is UXWJCHXEPDMCLA-HEVIKAOCSA-N. The full InChI is InChI=1S/C45H43N5O8/c1-54-39-19-35-37(47-23-33-17-30(25-49(33)43(35)51)27-7-9-29(10-8-27)45(53)56-3)21-41(39)57-15-5-4-6-16-58-42-22-38-36(20-40(42)55-2)44(52)50-26-31(18-34(50)24-48-38)28-11-13-32(46)14-12-28/h7-14,19-26,33-34H,4-6,15-18,46H2,1-3H3/t33-,34-/m0/s1.

What are the key properties of methyl 4-[(6aS)-3-[5-[[(6aS)-8-(4-aminophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoate?

methyl 4-[(6aS)-3-[5-[[(6aS)-8-(4-aminophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoate has a molecular weight of 781.87 g/mol, XLogP of 7.64, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(6aS)-3-[5-[[(6aS)-8-(4-aminophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoate is sourced from PubChem (CID 71553969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).