(2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(5-methoxy-2-oxo-1,9-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,11,14,16,18-heptaen-6-yl)oxymethyl]anilino]-2-methylpropan-2-yl]disulfanyl]butanoate

C62H68N6O13S2 — CID 145224370

About (2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(5-methoxy-2-oxo-1,9-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,11,14,16,18-heptaen-6-yl)oxymethyl]anilino]-2-methylpropan-2-yl]disulfanyl]butanoate

(2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(5-methoxy-2-oxo-1,9-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,11,14,16,18-heptaen-6-yl)oxymethyl]anilino]-2-methylpropan-2-yl]disulfanyl]butanoate (PubChem CID 145224370) has the molecular formula C62H68N6O13S2 and a molecular weight of 1169.39 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(5-methoxy-2-oxo-1,9-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,11,14,16,18-heptaen-6-yl)oxymethyl]anilino]-2-methylpropan-2-yl]disulfanyl]butanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(5-methoxy-2-oxo-1,9-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,11,14,16,18-heptaen-6-yl)oxymethyl]anilino]-2-methylpropan-2-yl]disulfanyl]butanoate
• PubChem CID: 145224370
• Molecular Formula: C62H68N6O13S2
• Molecular Weight: 1169.39 g/mol
• Exact Mass: 1168.43
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(5-methoxy-2-oxo-1,9-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,11,14,16,18-heptaen-6-yl)oxymethyl]anilino]-2-methylpropan-2-yl]disulfanyl]butanoate
• SMILES: COCCOCCOCCN(CC(C)(C)SSCCCC(=O)ON1C(=O)CCC1=O)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2C(=CCN3)Cc3ccccc32)c1
• InChI: InChI=1S/C62H68N6O13S2/c1-62(2,83-82-26-10-15-59(71)81-68-57(69)16-17-58(68)70)39-65(20-21-77-24-25-78-23-22-74-3)45-28-40(37-79-55-34-49-47(32-53(55)75-4)60(72)66-44(18-19-63-49)30-42-11-6-8-13-51(42)66)27-41(29-45)38-80-56-35-50-48(33-54(56)76-5)61(73)67-46(36-64-50)31-43-12-7-9-14-52(43)67/h6-9,11-14,18,27-29,32-36,46,63H,10,15-17,19-26,30-31,37-39H2,1-5H3/t46-/m0/s1
• InChIKey: CMEBFIYGJFQTLA-DXQCBLCSSA-N
• XLogP: 9.69
• TPSA: 196.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.39
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(5-methoxy-2-oxo-1,9-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,11,14,16,18-heptaen-6-yl)oxymethyl]anilino]-2-methylpropan-2-yl]disulfanyl]butanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(5-methoxy-2-oxo-1,9-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,11,14,16,18-heptaen-6-yl)oxymethyl]anilino]-2-methylpropan-2-yl]disulfanyl]butanoate (CID 145224370) is (2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(5-methoxy-2-oxo-1,9-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,11,14,16,18-heptaen-6-yl)oxymethyl]anilino]-2-methylpropan-2-yl]disulfanyl]butanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(5-methoxy-2-oxo-1,9-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,11,14,16,18-heptaen-6-yl)oxymethyl]anilino]-2-methylpropan-2-yl]disulfanyl]butanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(5-methoxy-2-oxo-1,9-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,11,14,16,18-heptaen-6-yl)oxymethyl]anilino]-2-methylpropan-2-yl]disulfanyl]butanoate is COCCOCCOCCN(CC(C)(C)SSCCCC(=O)ON1C(=O)CCC1=O)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2C(=CCN3)Cc3ccccc32)c1.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(5-methoxy-2-oxo-1,9-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,11,14,16,18-heptaen-6-yl)oxymethyl]anilino]-2-methylpropan-2-yl]disulfanyl]butanoate?

The InChIKey is CMEBFIYGJFQTLA-DXQCBLCSSA-N. The full InChI is InChI=1S/C62H68N6O13S2/c1-62(2,83-82-26-10-15-59(71)81-68-57(69)16-17-58(68)70)39-65(20-21-77-24-25-78-23-22-74-3)45-28-40(37-79-55-34-49-47(32-53(55)75-4)60(72)66-44(18-19-63-49)30-42-11-6-8-13-51(42)66)27-41(29-45)38-80-56-35-50-48(33-54(56)76-5)61(73)67-46(36-64-50)31-43-12-7-9-14-52(43)67/h6-9,11-14,18,27-29,32-36,46,63H,10,15-17,19-26,30-31,37-39H2,1-5H3/t46-/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(5-methoxy-2-oxo-1,9-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,11,14,16,18-heptaen-6-yl)oxymethyl]anilino]-2-methylpropan-2-yl]disulfanyl]butanoate?

(2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(5-methoxy-2-oxo-1,9-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,11,14,16,18-heptaen-6-yl)oxymethyl]anilino]-2-methylpropan-2-yl]disulfanyl]butanoate has a molecular weight of 1169.39 g/mol, XLogP of 9.69, 27 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(5-methoxy-2-oxo-1,9-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,11,14,16,18-heptaen-6-yl)oxymethyl]anilino]-2-methylpropan-2-yl]disulfanyl]butanoate is sourced from PubChem (CID 145224370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).