2-[5-[4-[2-[[2,6-bis[[(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]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanyl-N-(2-propoxyethyl)acetamide;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[2-[1-[2-[[2,6-bis[[(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-methylamino]-2-methylpropan-2-yl]sulfanylacetyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[2-(2-methoxyethoxy)ethoxy]propanoate

C132H175N17O31S2 — CID 159435176

About 2-[5-[4-[2-[[2,6-bis[[(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]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanyl-N-(2-propoxyethyl)acetamide;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[2-[1-[2-[[2,6-bis[[(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-methylamino]-2-methylpropan-2-yl]sulfanylacetyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[2-(2-methoxyethoxy)ethoxy]propanoate

2-[5-[4-[2-[[2,6-bis[[(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]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanyl-N-(2-propoxyethyl)acetamide;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[2-[1-[2-[[2,6-bis[[(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-methylamino]-2-methylpropan-2-yl]sulfanylacetyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[2-(2-methoxyethoxy)ethoxy]propanoate (PubChem CID 159435176) has the molecular formula C132H175N17O31S2 and a molecular weight of 2560.07 g/mol. Its IUPAC name is 2-[5-[4-[2-[[2,6-bis[[(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]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanyl-N-(2-propoxyethyl)acetamide;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[2-[1-[2-[[2,6-bis[[(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-methylamino]-2-methylpropan-2-yl]sulfanylacetyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[2-(2-methoxyethoxy)ethoxy]propanoate.

Molecular Properties

• Compound Name: 2-[5-[4-[2-[[2,6-bis[[(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]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanyl-N-(2-propoxyethyl)acetamide;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[2-[1-[2-[[2,6-bis[[(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-methylamino]-2-methylpropan-2-yl]sulfanylacetyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[2-(2-methoxyethoxy)ethoxy]propanoate
• PubChem CID: 159435176
• Molecular Formula: C132H175N17O31S2
• Molecular Weight: 2560.07 g/mol
• Exact Mass: 2558.21
• IUPAC Name: 2-[5-[4-[2-[[2,6-bis[[(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]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanyl-N-(2-propoxyethyl)acetamide;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[2-[1-[2-[[2,6-bis[[(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-methylamino]-2-methylpropan-2-yl]sulfanylacetyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[2-(2-methoxyethoxy)ethoxy]propanoate
• SMILES: C/C=C1\C[C@H]2C=Nc3cc(OCc4cc(OCCN5CCN(C(=O)CCC(C)(C)SCC(=O)NCCOCCC)CC5)cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/C)C[C@H]5C=N6)n4)c(OC)cc3C(=O)N2C1.C=C1CCC(=O)N1OC(=O)CCOCCOCCOC.C=C1CCC(=O)N1OC(=O)CCOCCOCCOCCOCCN(C)C(=O)CSC(C)(C)CN(C)CCOc1cc(COc2cc3c(cc2OC)C(=O)N2C/C(=C/C)C[C@H]2C=N3)nc(COc2cc3c(cc2OC)C(=O)N2C/C(=C/C)C[C@H]2C=N3)c1
• InChI: InChI=1S/C63H82N8O15S.C56H72N8O10S.C13H21NO6/c1-10-43-26-47-34-64-52-32-56(54(77-8)30-50(52)61(75)69(47)36-43)84-38-45-28-49(29-46(66-45)39-85-57-33-53-51(31-55(57)78-9)62(76)70-37-44(11-2)27-48(70)35-65-53)83-19-15-67(6)41-63(4,5)87-40-59(73)68(7)16-18-80-21-23-82-25-24-81-22-20-79-17-14-60(74)86-71-42(3)12-13-58(71)72;1-8-19-71-20-13-57-52(65)36-75-56(4,5)12-11-53(66)62-16-14-61(15-17-62)18-21-72-43-24-39(34-73-50-28-46-44(26-48(50)69-6)54(67)63-32-37(9-2)22-41(63)30-58-46)60-40(25-43)35-74-51-29-47-45(27-49(51)70-7)55(68)64-33-38(10-3)23-42(64)31-59-47;1-11-3-4-12(15)14(11)20-13(16)5-6-18-9-10-19-8-7-17-2/h10-11,28-35,47-48H,3,12-27,36-41H2,1-2,4-9H3;9-10,24-31,41-42H,8,11-23,32-36H2,1-7H3,(H,57,65);1,3-10H2,2H3/b43-10+,44-11+;37-9+,38-10+;/t47-,48-;41-,42-;/m00./s1
• InChIKey: LRMJQAUFGKJNMT-GSRWYXRXSA-N
• XLogP: 15.36
• TPSA: 492.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 41
• Rotatable Bonds: 66
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2560.07
LogP ≤ 5	15.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	41

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 2-[5-[4-[2-[[2,6-bis[[(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]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanyl-N-(2-propoxyethyl)acetamide;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[2-[1-[2-[[2,6-bis[[(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-methylamino]-2-methylpropan-2-yl]sulfanylacetyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[2-(2-methoxyethoxy)ethoxy]propanoate?

The IUPAC name of 2-[5-[4-[2-[[2,6-bis[[(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]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanyl-N-(2-propoxyethyl)acetamide;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[2-[1-[2-[[2,6-bis[[(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-methylamino]-2-methylpropan-2-yl]sulfanylacetyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[2-(2-methoxyethoxy)ethoxy]propanoate (CID 159435176) is 2-[5-[4-[2-[[2,6-bis[[(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]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanyl-N-(2-propoxyethyl)acetamide;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[2-[1-[2-[[2,6-bis[[(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-methylamino]-2-methylpropan-2-yl]sulfanylacetyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[2-(2-methoxyethoxy)ethoxy]propanoate.

What is the SMILES notation for 2-[5-[4-[2-[[2,6-bis[[(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]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanyl-N-(2-propoxyethyl)acetamide;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[2-[1-[2-[[2,6-bis[[(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-methylamino]-2-methylpropan-2-yl]sulfanylacetyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[2-(2-methoxyethoxy)ethoxy]propanoate?

The canonical SMILES for 2-[5-[4-[2-[[2,6-bis[[(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]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanyl-N-(2-propoxyethyl)acetamide;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[2-[1-[2-[[2,6-bis[[(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-methylamino]-2-methylpropan-2-yl]sulfanylacetyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[2-(2-methoxyethoxy)ethoxy]propanoate is C/C=C1\C[C@H]2C=Nc3cc(OCc4cc(OCCN5CCN(C(=O)CCC(C)(C)SCC(=O)NCCOCCC)CC5)cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/C)C[C@H]5C=N6)n4)c(OC)cc3C(=O)N2C1.C=C1CCC(=O)N1OC(=O)CCOCCOCCOC.C=C1CCC(=O)N1OC(=O)CCOCCOCCOCCOCCN(C)C(=O)CSC(C)(C)CN(C)CCOc1cc(COc2cc3c(cc2OC)C(=O)N2C/C(=C/C)C[C@H]2C=N3)nc(COc2cc3c(cc2OC)C(=O)N2C/C(=C/C)C[C@H]2C=N3)c1.

What is the InChIKey of 2-[5-[4-[2-[[2,6-bis[[(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]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanyl-N-(2-propoxyethyl)acetamide;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[2-[1-[2-[[2,6-bis[[(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-methylamino]-2-methylpropan-2-yl]sulfanylacetyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[2-(2-methoxyethoxy)ethoxy]propanoate?

The InChIKey is LRMJQAUFGKJNMT-GSRWYXRXSA-N. The full InChI is InChI=1S/C63H82N8O15S.C56H72N8O10S.C13H21NO6/c1-10-43-26-47-34-64-52-32-56(54(77-8)30-50(52)61(75)69(47)36-43)84-38-45-28-49(29-46(66-45)39-85-57-33-53-51(31-55(57)78-9)62(76)70-37-44(11-2)27-48(70)35-65-53)83-19-15-67(6)41-63(4,5)87-40-59(73)68(7)16-18-80-21-23-82-25-24-81-22-20-79-17-14-60(74)86-71-42(3)12-13-58(71)72;1-8-19-71-20-13-57-52(65)36-75-56(4,5)12-11-53(66)62-16-14-61(15-17-62)18-21-72-43-24-39(34-73-50-28-46-44(26-48(50)69-6)54(67)63-32-37(9-2)22-41(63)30-58-46)60-40(25-43)35-74-51-29-47-45(27-49(51)70-7)55(68)64-33-38(10-3)23-42(64)31-59-47;1-11-3-4-12(15)14(11)20-13(16)5-6-18-9-10-19-8-7-17-2/h10-11,28-35,47-48H,3,12-27,36-41H2,1-2,4-9H3;9-10,24-31,41-42H,8,11-23,32-36H2,1-7H3,(H,57,65);1,3-10H2,2H3/b43-10+,44-11+;37-9+,38-10+;/t47-,48-;41-,42-;/m00./s1.

What are the key properties of 2-[5-[4-[2-[[2,6-bis[[(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]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanyl-N-(2-propoxyethyl)acetamide;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[2-[1-[2-[[2,6-bis[[(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-methylamino]-2-methylpropan-2-yl]sulfanylacetyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[2-(2-methoxyethoxy)ethoxy]propanoate?

2-[5-[4-[2-[[2,6-bis[[(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]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanyl-N-(2-propoxyethyl)acetamide;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[2-[1-[2-[[2,6-bis[[(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-methylamino]-2-methylpropan-2-yl]sulfanylacetyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[2-(2-methoxyethoxy)ethoxy]propanoate has a molecular weight of 2560.07 g/mol, XLogP of 15.36, 66 rotatable bonds, 1 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[2-[[2,6-bis[[(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]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanyl-N-(2-propoxyethyl)acetamide;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[2-[1-[2-[[2,6-bis[[(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-methylamino]-2-methylpropan-2-yl]sulfanylacetyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[2-(2-methoxyethoxy)ethoxy]propanoate is sourced from PubChem (CID 159435176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).