[2-[[3-[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 3-[5-[[(6aS)-11-imino-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-11-imino-2-methoxy-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C61H84N10O16S2 — CID 131977488

About [2-[[3-[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 3-[5-[[(6aS)-11-imino-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-11-imino-2-methoxy-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

[2-[[3-[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 3-[5-[[(6aS)-11-imino-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-11-imino-2-methoxy-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 131977488) has the molecular formula C61H84N10O16S2 and a molecular weight of 1277.53 g/mol. Its IUPAC name is [2-[[3-[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 3-[5-[[(6aS)-11-imino-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-11-imino-2-methoxy-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: [2-[[3-[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 3-[5-[[(6aS)-11-imino-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-11-imino-2-methoxy-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 131977488
• Molecular Formula: C61H84N10O16S2
• Molecular Weight: 1277.53 g/mol
• Exact Mass: 1276.55
• IUPAC Name: [2-[[3-[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 3-[5-[[(6aS)-11-imino-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-11-imino-2-methoxy-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: [H]/N=C1/c2cc(OC)c(OCCCCCOc3cc4c(cc3OC)/C(=N/[H])N3CC(=C)C[C@H]3C=N4)cc2N(C(=O)OCC(C)(C)SSCCC(=O)NCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCN2C(=O)C=CC2=O)C(O)C2CC(=C)CN12
• InChI: InChI=1S/C61H84N10O16S2/c1-40-30-42-36-67-45-34-50(48(79-5)32-43(45)57(62)69(42)37-40)85-19-8-7-9-20-86-51-35-46-44(33-49(51)80-6)58(63)70-38-41(2)31-47(70)59(77)71(46)60(78)87-39-61(3,4)89-88-29-14-54(74)65-16-15-64-53(73)13-21-81-23-25-83-27-28-84-26-24-82-22-17-66-52(72)12-18-68-55(75)10-11-56(68)76/h10-11,32-36,42,47,59,62-63,77H,1-2,7-9,12-31,37-39H2,3-6H3,(H,64,73)(H,65,74)(H,66,72)/b62-57-,63-58-/t42-,47?,59?/m0/s1
• InChIKey: XFYDXCQILDOWRO-BMVYRIOTSA-N
• XLogP: 4.90
• TPSA: 314.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 38
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1277.53
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 3-[5-[[(6aS)-11-imino-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-11-imino-2-methoxy-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of [2-[[3-[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 3-[5-[[(6aS)-11-imino-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-11-imino-2-methoxy-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 131977488) is [2-[[3-[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 3-[5-[[(6aS)-11-imino-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-11-imino-2-methoxy-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for [2-[[3-[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 3-[5-[[(6aS)-11-imino-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-11-imino-2-methoxy-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for [2-[[3-[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 3-[5-[[(6aS)-11-imino-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-11-imino-2-methoxy-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is [H]/N=C1/c2cc(OC)c(OCCCCCOc3cc4c(cc3OC)/C(=N/[H])N3CC(=C)C[C@H]3C=N4)cc2N(C(=O)OCC(C)(C)SSCCC(=O)NCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCN2C(=O)C=CC2=O)C(O)C2CC(=C)CN12.

What is the InChIKey of [2-[[3-[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 3-[5-[[(6aS)-11-imino-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-11-imino-2-methoxy-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is XFYDXCQILDOWRO-BMVYRIOTSA-N. The full InChI is InChI=1S/C61H84N10O16S2/c1-40-30-42-36-67-45-34-50(48(79-5)32-43(45)57(62)69(42)37-40)85-19-8-7-9-20-86-51-35-46-44(33-49(51)80-6)58(63)70-38-41(2)31-47(70)59(77)71(46)60(78)87-39-61(3,4)89-88-29-14-54(74)65-16-15-64-53(73)13-21-81-23-25-83-27-28-84-26-24-82-22-17-66-52(72)12-18-68-55(75)10-11-56(68)76/h10-11,32-36,42,47,59,62-63,77H,1-2,7-9,12-31,37-39H2,3-6H3,(H,64,73)(H,65,74)(H,66,72)/b62-57-,63-58-/t42-,47?,59?/m0/s1.

What are the key properties of [2-[[3-[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 3-[5-[[(6aS)-11-imino-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-11-imino-2-methoxy-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

[2-[[3-[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 3-[5-[[(6aS)-11-imino-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-11-imino-2-methoxy-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1277.53 g/mol, XLogP of 4.90, 38 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]disulfanyl]-2-methylpropyl] 3-[5-[[(6aS)-11-imino-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-11-imino-2-methoxy-8-methylidene-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 131977488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).