3-[2-[2-[2-[2-[[2-[5-[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]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C62H82N8O15S — CID 88950320

About 3-[2-[2-[2-[2-[[2-[5-[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]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-[[2-[5-[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]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 88950320) has the molecular formula C62H82N8O15S and a molecular weight of 1211.45 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[[2-[5-[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]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[2-[[2-[5-[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]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• PubChem CID: 88950320
• Molecular Formula: C62H82N8O15S
• Molecular Weight: 1211.45 g/mol
• Exact Mass: 1210.56
• IUPAC Name: 3-[2-[2-[2-[2-[[2-[5-[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]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• SMILES: C/C=C1\CC2C=Nc3cc(OCc4cc(OCCN5CCN(C(=O)CCC(C)(C)SCC(=O)NCCOCCOCCOCCOCCC(=O)O)CC5)cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/C)C[C@H]5C=N6)n4)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C62H82N8O15S/c1-7-42-27-46-35-64-51-33-55(53(77-5)31-49(51)60(75)69(46)37-42)84-39-44-29-48(30-45(66-44)40-85-56-34-52-50(32-54(56)78-6)61(76)70-38-43(8-2)28-47(70)36-65-52)83-20-17-67-13-15-68(16-14-67)58(72)9-11-62(3,4)86-41-57(71)63-12-19-80-22-24-82-26-25-81-23-21-79-18-10-59(73)74/h7-8,29-36,46-47H,9-28,37-41H2,1-6H3,(H,63,71)(H,73,74)/b42-7+,43-8+/t46-,47?/m0/s1
• InChIKey: NGFDLHYQWUQIKJ-FWTPXUBOSA-N
• XLogP: 6.48
• TPSA: 251.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 33
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.45
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

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 3-[2-[2-[2-[2-[[2-[5-[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]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[2-[2-[[2-[5-[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]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 88950320) is 3-[2-[2-[2-[2-[[2-[5-[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]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[2-[2-[[2-[5-[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]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[2-[2-[[2-[5-[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]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is C/C=C1\CC2C=Nc3cc(OCc4cc(OCCN5CCN(C(=O)CCC(C)(C)SCC(=O)NCCOCCOCCOCCOCCC(=O)O)CC5)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 3-[2-[2-[2-[2-[[2-[5-[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]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The InChIKey is NGFDLHYQWUQIKJ-FWTPXUBOSA-N. The full InChI is InChI=1S/C62H82N8O15S/c1-7-42-27-46-35-64-51-33-55(53(77-5)31-49(51)60(75)69(46)37-42)84-39-44-29-48(30-45(66-44)40-85-56-34-52-50(32-54(56)78-6)61(76)70-38-43(8-2)28-47(70)36-65-52)83-20-17-67-13-15-68(16-14-67)58(72)9-11-62(3,4)86-41-57(71)63-12-19-80-22-24-82-26-25-81-23-21-79-18-10-59(73)74/h7-8,29-36,46-47H,9-28,37-41H2,1-6H3,(H,63,71)(H,73,74)/b42-7+,43-8+/t46-,47?/m0/s1.

What are the key properties of 3-[2-[2-[2-[2-[[2-[5-[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]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[2-[2-[[2-[5-[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]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 1211.45 g/mol, XLogP of 6.48, 33 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[2-[[2-[5-[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]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 88950320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).