methyl 4-[2-[[2,6-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]amino]butanoate

C54H68N6O14 — CID 123784084

About methyl 4-[2-[[2,6-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]amino]butanoate

methyl 4-[2-[[2,6-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]amino]butanoate (PubChem CID 123784084) has the molecular formula C54H68N6O14 and a molecular weight of 1025.17 g/mol. Its IUPAC name is methyl 4-[2-[[2,6-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]amino]butanoate.

Molecular Properties

• Compound Name: methyl 4-[2-[[2,6-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]amino]butanoate
• PubChem CID: 123784084
• Molecular Formula: C54H68N6O14
• Molecular Weight: 1025.17 g/mol
• Exact Mass: 1024.48
• IUPAC Name: methyl 4-[2-[[2,6-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]amino]butanoate
• SMILES: CC=C1C[C@H]2C=Nc3cc(OCc4cc(OCCN(CCCC(=O)OC)C(=O)CCOCCOCCOCCOC)cc(COc5cc6c(cc5OC)C(=O)N5CC(=CC)C[C@H]5C=N6)n4)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C54H68N6O14/c1-7-36-22-40-30-55-45-28-49(47(66-4)26-43(45)53(63)59(40)32-36)73-34-38-24-42(72-15-13-58(12-9-10-52(62)68-6)51(61)11-14-69-18-19-71-21-20-70-17-16-65-3)25-39(57-38)35-74-50-29-46-44(27-48(50)67-5)54(64)60-33-37(8-2)23-41(60)31-56-46/h7-8,24-31,40-41H,9-23,32-35H2,1-6H3/t40-,41-/m0/s1
• InChIKey: JGMDHRPAWGYTTD-YATWDLPUSA-N
• XLogP: 6.26
• TPSA: 207.91 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.17
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[2,6-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]amino]butanoate?

The IUPAC name of methyl 4-[2-[[2,6-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]amino]butanoate (CID 123784084) is methyl 4-[2-[[2,6-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]amino]butanoate.

What is the SMILES notation for methyl 4-[2-[[2,6-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]amino]butanoate?

The canonical SMILES for methyl 4-[2-[[2,6-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]amino]butanoate is CC=C1C[C@H]2C=Nc3cc(OCc4cc(OCCN(CCCC(=O)OC)C(=O)CCOCCOCCOCCOC)cc(COc5cc6c(cc5OC)C(=O)N5CC(=CC)C[C@H]5C=N6)n4)c(OC)cc3C(=O)N2C1.

What is the InChIKey of methyl 4-[2-[[2,6-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]amino]butanoate?

The InChIKey is JGMDHRPAWGYTTD-YATWDLPUSA-N. The full InChI is InChI=1S/C54H68N6O14/c1-7-36-22-40-30-55-45-28-49(47(66-4)26-43(45)53(63)59(40)32-36)73-34-38-24-42(72-15-13-58(12-9-10-52(62)68-6)51(61)11-14-69-18-19-71-21-20-70-17-16-65-3)25-39(57-38)35-74-50-29-46-44(27-48(50)67-5)54(64)60-33-37(8-2)23-41(60)31-56-46/h7-8,24-31,40-41H,9-23,32-35H2,1-6H3/t40-,41-/m0/s1.

What are the key properties of methyl 4-[2-[[2,6-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]amino]butanoate?

methyl 4-[2-[[2,6-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]amino]butanoate has a molecular weight of 1025.17 g/mol, XLogP of 6.26, 28 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[[2,6-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoyl]amino]butanoate is sourced from PubChem (CID 123784084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).