4-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[4-[(2R,4E)-4-ethylidene-2-methylpyrrolidine-1-carbonyl]-2-methoxy-5-(methylideneamino)phenoxy]methyl]-4-pyridinyl]oxy]butanoic acid

C42H47N5O9 — CID 163454792

About 4-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[4-[(2R,4E)-4-ethylidene-2-methylpyrrolidine-1-carbonyl]-2-methoxy-5-(methylideneamino)phenoxy]methyl]-4-pyridinyl]oxy]butanoic acid

4-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[4-[(2R,4E)-4-ethylidene-2-methylpyrrolidine-1-carbonyl]-2-methoxy-5-(methylideneamino)phenoxy]methyl]-4-pyridinyl]oxy]butanoic acid (PubChem CID 163454792) has the molecular formula C42H47N5O9 and a molecular weight of 765.86 g/mol. Its IUPAC name is 4-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[4-[(2R,4E)-4-ethylidene-2-methylpyrrolidine-1-carbonyl]-2-methoxy-5-(methylideneamino)phenoxy]methyl]-4-pyridinyl]oxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[4-[(2R,4E)-4-ethylidene-2-methylpyrrolidine-1-carbonyl]-2-methoxy-5-(methylideneamino)phenoxy]methyl]-4-pyridinyl]oxy]butanoic acid
• PubChem CID: 163454792
• Molecular Formula: C42H47N5O9
• Molecular Weight: 765.86 g/mol
• Exact Mass: 765.34
• IUPAC Name: 4-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[4-[(2R,4E)-4-ethylidene-2-methylpyrrolidine-1-carbonyl]-2-methoxy-5-(methylideneamino)phenoxy]methyl]-4-pyridinyl]oxy]butanoic acid
• SMILES: C=Nc1cc(OCc2cc(OCCCC(=O)O)cc(COc3cc4c(cc3OC)C(=O)N3C/C(=C/C)C[C@H]3C=N4)n2)c(OC)cc1C(=O)N1C/C(=C/C)C[C@H]1C
• InChI: InChI=1S/C42H47N5O9/c1-7-26-12-25(3)46(21-26)41(50)32-16-36(52-5)38(18-34(32)43-4)55-23-28-14-31(54-11-9-10-40(48)49)15-29(45-28)24-56-39-19-35-33(17-37(39)53-6)42(51)47-22-27(8-2)13-30(47)20-44-35/h7-8,14-20,25,30H,4,9-13,21-24H2,1-3,5-6H3,(H,48,49)/b26-7+,27-8+/t25-,30+/m1/s1
• InChIKey: BJNHERYHBTUXES-KOHWSTDLSA-N
• XLogP: 6.89
• TPSA: 161.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.86
LogP ≤ 5	6.89
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[4-[(2R,4E)-4-ethylidene-2-methylpyrrolidine-1-carbonyl]-2-methoxy-5-(methylideneamino)phenoxy]methyl]-4-pyridinyl]oxy]butanoic acid?

The IUPAC name of 4-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[4-[(2R,4E)-4-ethylidene-2-methylpyrrolidine-1-carbonyl]-2-methoxy-5-(methylideneamino)phenoxy]methyl]-4-pyridinyl]oxy]butanoic acid (CID 163454792) is 4-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[4-[(2R,4E)-4-ethylidene-2-methylpyrrolidine-1-carbonyl]-2-methoxy-5-(methylideneamino)phenoxy]methyl]-4-pyridinyl]oxy]butanoic acid.

What is the SMILES notation for 4-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[4-[(2R,4E)-4-ethylidene-2-methylpyrrolidine-1-carbonyl]-2-methoxy-5-(methylideneamino)phenoxy]methyl]-4-pyridinyl]oxy]butanoic acid?

The canonical SMILES for 4-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[4-[(2R,4E)-4-ethylidene-2-methylpyrrolidine-1-carbonyl]-2-methoxy-5-(methylideneamino)phenoxy]methyl]-4-pyridinyl]oxy]butanoic acid is C=Nc1cc(OCc2cc(OCCCC(=O)O)cc(COc3cc4c(cc3OC)C(=O)N3C/C(=C/C)C[C@H]3C=N4)n2)c(OC)cc1C(=O)N1C/C(=C/C)C[C@H]1C.

What is the InChIKey of 4-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[4-[(2R,4E)-4-ethylidene-2-methylpyrrolidine-1-carbonyl]-2-methoxy-5-(methylideneamino)phenoxy]methyl]-4-pyridinyl]oxy]butanoic acid?

The InChIKey is BJNHERYHBTUXES-KOHWSTDLSA-N. The full InChI is InChI=1S/C42H47N5O9/c1-7-26-12-25(3)46(21-26)41(50)32-16-36(52-5)38(18-34(32)43-4)55-23-28-14-31(54-11-9-10-40(48)49)15-29(45-28)24-56-39-19-35-33(17-37(39)53-6)42(51)47-22-27(8-2)13-30(47)20-44-35/h7-8,14-20,25,30H,4,9-13,21-24H2,1-3,5-6H3,(H,48,49)/b26-7+,27-8+/t25-,30+/m1/s1.

What are the key properties of 4-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[4-[(2R,4E)-4-ethylidene-2-methylpyrrolidine-1-carbonyl]-2-methoxy-5-(methylideneamino)phenoxy]methyl]-4-pyridinyl]oxy]butanoic acid?

4-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[4-[(2R,4E)-4-ethylidene-2-methylpyrrolidine-1-carbonyl]-2-methoxy-5-(methylideneamino)phenoxy]methyl]-4-pyridinyl]oxy]butanoic acid has a molecular weight of 765.86 g/mol, XLogP of 6.89, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[4-[(2R,4E)-4-ethylidene-2-methylpyrrolidine-1-carbonyl]-2-methoxy-5-(methylideneamino)phenoxy]methyl]-4-pyridinyl]oxy]butanoic acid is sourced from PubChem (CID 163454792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).