4-[2-[[2-[[(8E)-8-[(4E)-4-[(6aS)-3-[[4-[2-[(4-ethoxy-4-oxobutyl)-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethoxy]-6-[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-8-ylidene]butylidene]-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(6aS,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-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoic acid

C102H126N12O24 — CID 129170498

About 4-[2-[[2-[[(8E)-8-[(4E)-4-[(6aS)-3-[[4-[2-[(4-ethoxy-4-oxobutyl)-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethoxy]-6-[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-8-ylidene]butylidene]-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(6aS,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-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoic acid

4-[2-[[2-[[(8E)-8-[(4E)-4-[(6aS)-3-[[4-[2-[(4-ethoxy-4-oxobutyl)-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethoxy]-6-[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-8-ylidene]butylidene]-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(6aS,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-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoic acid (PubChem CID 129170498) has the molecular formula C102H126N12O24 and a molecular weight of 1904.19 g/mol. Its IUPAC name is 4-[2-[[2-[[(8E)-8-[(4E)-4-[(6aS)-3-[[4-[2-[(4-ethoxy-4-oxobutyl)-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethoxy]-6-[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-8-ylidene]butylidene]-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(6aS,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-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[2-[[(8E)-8-[(4E)-4-[(6aS)-3-[[4-[2-[(4-ethoxy-4-oxobutyl)-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethoxy]-6-[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-8-ylidene]butylidene]-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(6aS,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-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoic acid
• PubChem CID: 129170498
• Molecular Formula: C102H126N12O24
• Molecular Weight: 1904.19 g/mol
• Exact Mass: 1902.90
• IUPAC Name: 4-[2-[[2-[[(8E)-8-[(4E)-4-[(6aS)-3-[[4-[2-[(4-ethoxy-4-oxobutyl)-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethoxy]-6-[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-8-ylidene]butylidene]-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(6aS,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-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoic acid
• SMILES: C/C=C1\CC2C=Nc3cc(OCc4cc(OCCN(CCCC(=O)OCC)CCOCCOCCOC)cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/CC/C=C7\CC8C=Nc9cc(OCc%10cc(OCCN(CCCC(=O)O)CCOCCOCCOC)cc(COc%11cc%12c(cc%11OC)C(=O)N%11C/C(=C/C)C[C@H]%11C=N%12)n%10)c(OC)cc9C(=O)N8C7)C[C@H]5C=N6)n4)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C102H126N12O24/c1-10-67-39-75-55-103-85-51-93(89(124-6)47-81(85)99(118)111(75)59-67)135-63-71-43-79(133-29-25-109(21-15-19-97(115)116)23-27-128-35-37-130-33-31-122-4)44-72(107-71)65-137-95-53-87-83(49-91(95)126-8)101(120)113-61-69(41-77(113)57-105-87)17-13-14-18-70-42-78-58-106-88-54-96(92(127-9)50-84(88)102(121)114(78)62-70)138-66-74-46-80(134-30-26-110(22-16-20-98(117)132-12-3)24-28-129-36-38-131-34-32-123-5)45-73(108-74)64-136-94-52-86-82(48-90(94)125-7)100(119)112-60-68(11-2)40-76(112)56-104-86/h10-11,17-18,43-58,75-78H,12-16,19-42,59-66H2,1-9H3,(H,115,116)/b67-10+,68-11+,69-17+,70-18+/t75-,76?,77?,78-/m0/s1
• InChIKey: FIVVNLYPOACNIF-LVNBPYCNSA-N
• XLogP: 12.70
• TPSA: 374.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 31
• Rotatable Bonds: 54
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1904.19
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	31

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 4-[2-[[2-[[(8E)-8-[(4E)-4-[(6aS)-3-[[4-[2-[(4-ethoxy-4-oxobutyl)-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethoxy]-6-[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-8-ylidene]butylidene]-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(6aS,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-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoic acid?

The IUPAC name of 4-[2-[[2-[[(8E)-8-[(4E)-4-[(6aS)-3-[[4-[2-[(4-ethoxy-4-oxobutyl)-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethoxy]-6-[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-8-ylidene]butylidene]-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(6aS,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-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoic acid (CID 129170498) is 4-[2-[[2-[[(8E)-8-[(4E)-4-[(6aS)-3-[[4-[2-[(4-ethoxy-4-oxobutyl)-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethoxy]-6-[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-8-ylidene]butylidene]-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(6aS,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-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoic acid.

What is the SMILES notation for 4-[2-[[2-[[(8E)-8-[(4E)-4-[(6aS)-3-[[4-[2-[(4-ethoxy-4-oxobutyl)-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethoxy]-6-[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-8-ylidene]butylidene]-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(6aS,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-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoic acid?

The canonical SMILES for 4-[2-[[2-[[(8E)-8-[(4E)-4-[(6aS)-3-[[4-[2-[(4-ethoxy-4-oxobutyl)-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethoxy]-6-[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-8-ylidene]butylidene]-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(6aS,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-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoic acid is C/C=C1\CC2C=Nc3cc(OCc4cc(OCCN(CCCC(=O)OCC)CCOCCOCCOC)cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/CC/C=C7\CC8C=Nc9cc(OCc%10cc(OCCN(CCCC(=O)O)CCOCCOCCOC)cc(COc%11cc%12c(cc%11OC)C(=O)N%11C/C(=C/C)C[C@H]%11C=N%12)n%10)c(OC)cc9C(=O)N8C7)C[C@H]5C=N6)n4)c(OC)cc3C(=O)N2C1.

What is the InChIKey of 4-[2-[[2-[[(8E)-8-[(4E)-4-[(6aS)-3-[[4-[2-[(4-ethoxy-4-oxobutyl)-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethoxy]-6-[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-8-ylidene]butylidene]-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(6aS,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-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoic acid?

The InChIKey is FIVVNLYPOACNIF-LVNBPYCNSA-N. The full InChI is InChI=1S/C102H126N12O24/c1-10-67-39-75-55-103-85-51-93(89(124-6)47-81(85)99(118)111(75)59-67)135-63-71-43-79(133-29-25-109(21-15-19-97(115)116)23-27-128-35-37-130-33-31-122-4)44-72(107-71)65-137-95-53-87-83(49-91(95)126-8)101(120)113-61-69(41-77(113)57-105-87)17-13-14-18-70-42-78-58-106-88-54-96(92(127-9)50-84(88)102(121)114(78)62-70)138-66-74-46-80(134-30-26-110(22-16-20-98(117)132-12-3)24-28-129-36-38-131-34-32-123-5)45-73(108-74)64-136-94-52-86-82(48-90(94)125-7)100(119)112-60-68(11-2)40-76(112)56-104-86/h10-11,17-18,43-58,75-78H,12-16,19-42,59-66H2,1-9H3,(H,115,116)/b67-10+,68-11+,69-17+,70-18+/t75-,76?,77?,78-/m0/s1.

What are the key properties of 4-[2-[[2-[[(8E)-8-[(4E)-4-[(6aS)-3-[[4-[2-[(4-ethoxy-4-oxobutyl)-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethoxy]-6-[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-8-ylidene]butylidene]-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(6aS,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-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoic acid?

4-[2-[[2-[[(8E)-8-[(4E)-4-[(6aS)-3-[[4-[2-[(4-ethoxy-4-oxobutyl)-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethoxy]-6-[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-8-ylidene]butylidene]-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(6aS,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-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoic acid has a molecular weight of 1904.19 g/mol, XLogP of 12.70, 54 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-[[(8E)-8-[(4E)-4-[(6aS)-3-[[4-[2-[(4-ethoxy-4-oxobutyl)-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]ethoxy]-6-[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-8-ylidene]butylidene]-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(6aS,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-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoic acid is sourced from PubChem (CID 129170498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).