ethyl 4-[2-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(8E)-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 — IUPAC name, SMILES, InChIKey & properties

Name: ethyl 4-[2-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(8E)-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 Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About ethyl 4-[2-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(8E)-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

ethyl 4-[2-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(8E)-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 129170397) has the molecular formula C55H70N6O14 and a molecular weight of 1039.19 g/mol. Its IUPAC name is ethyl 4-[2-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(8E)-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	ethyl 4-[2-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(8E)-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	129170397
Molecular Formula	C55H70N6O14
Molecular Weight	1039.19 g/mol
Exact Mass	1038.50
IUPAC Name	ethyl 4-[2-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(8E)-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	C/C=C1\CC2C=Nc3cc(OCc4cc(OCCN(CCCC(=O)OCC)C(=O)CCOCCOCCOCCOC)cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/C)C[C@H]5C=N6)n4)c(OC)cc3C(=O)N2C1
InChI	InChI=1S/C55H70N6O14/c1-7-37-23-41-31-56-46-29-50(48(67-5)27-44(46)54(64)60(41)33-37)74-35-39-25-43(73-16-14-59(13-10-11-53(63)72-9-3)52(62)12-15-69-19-20-71-22-21-70-18-17-66-4)26-40(58-39)36-75-51-30-47-45(28-49(51)68-6)55(65)61-34-38(8-2)24-42(61)32-57-47/h7-8,25-32,41-42H,9-24,33-36H2,1-6H3/b37-7+,38-8+/t41-,42?/m0/s1
InChIKey	ZJVXYNPSCLZLAJ-OQIMMQGUSA-N
XLogP	6.65
TPSA	207.91 Å²
H-Bond Donors
H-Bond Acceptors	17
Rotatable Bonds	29
Heavy Atoms	75
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.19
LogP ≤ 5	6.65
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'}

Analyze ethyl 4-[2-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(8E)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(8E)-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 ethyl 4-[2-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(8E)-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 129170397) is ethyl 4-[2-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(8E)-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 ethyl 4-[2-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(8E)-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 ethyl 4-[2-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(8E)-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 C/C=C1\CC2C=Nc3cc(OCc4cc(OCCN(CCCC(=O)OCC)C(=O)CCOCCOCCOCCOC)cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/C)C[C@H]5C=N6)n4)c(OC)cc3C(=O)N2C1.

What is the InChIKey of ethyl 4-[2-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(8E)-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 ZJVXYNPSCLZLAJ-OQIMMQGUSA-N. The full InChI is InChI=1S/C55H70N6O14/c1-7-37-23-41-31-56-46-29-50(48(67-5)27-44(46)54(64)60(41)33-37)74-35-39-25-43(73-16-14-59(13-10-11-53(63)72-9-3)52(62)12-15-69-19-20-71-22-21-70-18-17-66-4)26-40(58-39)36-75-51-30-47-45(28-49(51)68-6)55(65)61-34-38(8-2)24-42(61)32-57-47/h7-8,25-32,41-42H,9-24,33-36H2,1-6H3/b37-7+,38-8+/t41-,42?/m0/s1.

What are the key properties of ethyl 4-[2-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(8E)-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?

Where does this data come from?

All data for ethyl 4-[2-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(8E)-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 129170397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).