[3-[[1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[(2Z,4Z,6Z,8Z)-cycloundeca-2,4,6,8,10-pentaen-1-ylidene]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]oxidanium

C87H104N9O22+ — CID 163781018

About [3-[[1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[(2Z,4Z,6Z,8Z)-cycloundeca-2,4,6,8,10-pentaen-1-ylidene]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]oxidanium

[3-[[1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[(2Z,4Z,6Z,8Z)-cycloundeca-2,4,6,8,10-pentaen-1-ylidene]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]oxidanium (PubChem CID 163781018) has the molecular formula C87H104N9O22+ and a molecular weight of 1627.83 g/mol. Its IUPAC name is [3-[[1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[(2Z,4Z,6Z,8Z)-cycloundeca-2,4,6,8,10-pentaen-1-ylidene]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]oxidanium.

Molecular Properties

• Compound Name: [3-[[1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[(2Z,4Z,6Z,8Z)-cycloundeca-2,4,6,8,10-pentaen-1-ylidene]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]oxidanium
• PubChem CID: 163781018
• Molecular Formula: C87H104N9O22+
• Molecular Weight: 1627.83 g/mol
• Exact Mass: 1626.73
• IUPAC Name: [3-[[1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[(2Z,4Z,6Z,8Z)-cycloundeca-2,4,6,8,10-pentaen-1-ylidene]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]oxidanium
• SMILES: COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4ccc5c(c4)OCO5)C[C@H]1C=N3)N=C[C@@H]1CC(c3ccc(NC(=O)[C@H](C)NC(=O)C(NC(=O)CC[OH+]CCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN4C(=O)C/C(=C5C=C/C=C\C=C/C=C/C=C\5)C4=O)C(C)C)cc3)=CN1C2=O
• InChI: InChI=1S/C87H103N9O22/c1-58(2)82(93-80(98)24-29-107-31-33-109-35-37-111-39-41-113-43-44-114-42-40-112-38-36-110-34-32-108-30-25-88-79(97)23-26-94-81(99)50-68(85(94)102)61-15-12-10-8-6-7-9-11-13-16-61)84(101)91-59(3)83(100)92-65-20-17-60(18-21-65)63-45-66-53-89-71-51-77(74(105-4)48-69(71)86(103)95(66)55-63)115-27-14-28-116-78-52-72-70(49-75(78)106-5)87(104)96-56-64(46-67(96)54-90-72)62-19-22-73-76(47-62)118-57-117-73/h6-13,15-22,47-49,51-56,58-59,66-67,82H,14,23-46,50,57H2,1-5H3,(H,88,97)(H,91,101)(H,92,100)(H,93,98)/p+1/b7-6-,10-8-,11-9-,15-12-,16-13?,68-61+/t59-,66-,67-,82?/m0/s1
• InChIKey: MOOXMEDUWXGJKD-IHLSJGMXSA-O
• XLogP: 8.20
• TPSA: 351.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 46
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1627.83
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[(2Z,4Z,6Z,8Z)-cycloundeca-2,4,6,8,10-pentaen-1-ylidene]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]oxidanium?

The IUPAC name of [3-[[1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[(2Z,4Z,6Z,8Z)-cycloundeca-2,4,6,8,10-pentaen-1-ylidene]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]oxidanium (CID 163781018) is [3-[[1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[(2Z,4Z,6Z,8Z)-cycloundeca-2,4,6,8,10-pentaen-1-ylidene]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]oxidanium.

What is the SMILES notation for [3-[[1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[(2Z,4Z,6Z,8Z)-cycloundeca-2,4,6,8,10-pentaen-1-ylidene]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]oxidanium?

The canonical SMILES for [3-[[1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[(2Z,4Z,6Z,8Z)-cycloundeca-2,4,6,8,10-pentaen-1-ylidene]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]oxidanium is COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4ccc5c(c4)OCO5)C[C@H]1C=N3)N=C[C@@H]1CC(c3ccc(NC(=O)[C@H](C)NC(=O)C(NC(=O)CC[OH+]CCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN4C(=O)C/C(=C5C=C/C=C\C=C/C=C/C=C\5)C4=O)C(C)C)cc3)=CN1C2=O.

What is the InChIKey of [3-[[1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[(2Z,4Z,6Z,8Z)-cycloundeca-2,4,6,8,10-pentaen-1-ylidene]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]oxidanium?

The InChIKey is MOOXMEDUWXGJKD-IHLSJGMXSA-O. The full InChI is InChI=1S/C87H103N9O22/c1-58(2)82(93-80(98)24-29-107-31-33-109-35-37-111-39-41-113-43-44-114-42-40-112-38-36-110-34-32-108-30-25-88-79(97)23-26-94-81(99)50-68(85(94)102)61-15-12-10-8-6-7-9-11-13-16-61)84(101)91-59(3)83(100)92-65-20-17-60(18-21-65)63-45-66-53-89-71-51-77(74(105-4)48-69(71)86(103)95(66)55-63)115-27-14-28-116-78-52-72-70(49-75(78)106-5)87(104)96-56-64(46-67(96)54-90-72)62-19-22-73-76(47-62)118-57-117-73/h6-13,15-22,47-49,51-56,58-59,66-67,82H,14,23-46,50,57H2,1-5H3,(H,88,97)(H,91,101)(H,92,100)(H,93,98)/p+1/b7-6-,10-8-,11-9-,15-12-,16-13?,68-61+/t59-,66-,67-,82?/m0/s1.

What are the key properties of [3-[[1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[(2Z,4Z,6Z,8Z)-cycloundeca-2,4,6,8,10-pentaen-1-ylidene]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]oxidanium?

[3-[[1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[(2Z,4Z,6Z,8Z)-cycloundeca-2,4,6,8,10-pentaen-1-ylidene]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]oxidanium has a molecular weight of 1627.83 g/mol, XLogP of 8.20, 46 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[(2Z,4Z,6Z,8Z)-cycloundeca-2,4,6,8,10-pentaen-1-ylidene]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]oxidanium is sourced from PubChem (CID 163781018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).