3-[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]sulfanyl-1-[3-(3-methylcyclobutyl)-3-oxopropyl]pyrrolidine-2,5-dione

C65H74N6O12S — CID 88951866

About 3-[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]sulfanyl-1-[3-(3-methylcyclobutyl)-3-oxopropyl]pyrrolidine-2,5-dione

3-[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]sulfanyl-1-[3-(3-methylcyclobutyl)-3-oxopropyl]pyrrolidine-2,5-dione (PubChem CID 88951866) has the molecular formula C65H74N6O12S and a molecular weight of 1163.40 g/mol. Its IUPAC name is 3-[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]sulfanyl-1-[3-(3-methylcyclobutyl)-3-oxopropyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 3-[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]sulfanyl-1-[3-(3-methylcyclobutyl)-3-oxopropyl]pyrrolidine-2,5-dione
• PubChem CID: 88951866
• Molecular Formula: C65H74N6O12S
• Molecular Weight: 1163.40 g/mol
• Exact Mass: 1162.51
• IUPAC Name: 3-[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]sulfanyl-1-[3-(3-methylcyclobutyl)-3-oxopropyl]pyrrolidine-2,5-dione
• SMILES: COCCOCCOCCN(CC(C)(C)SC1CC(=O)N(CCC(=O)C2CC(C)C2)C1=O)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)c1
• InChI: InChI=1S/C65H74N6O12S/c1-40-23-45(24-40)55(72)15-16-69-61(73)34-60(64(69)76)84-65(2,3)39-68(17-18-80-21-22-81-20-19-77-4)46-26-41(37-82-58-32-51-49(30-56(58)78-5)62(74)70-47(35-66-51)28-43-11-7-9-13-53(43)70)25-42(27-46)38-83-59-33-52-50(31-57(59)79-6)63(75)71-48(36-67-52)29-44-12-8-10-14-54(44)71/h7-14,25-27,30-33,35,40,45,47-48,60,67H,15-24,28-29,34,36-39H2,1-6H3/t40?,45?,47-,48-,60?/m0/s1
• InChIKey: XQXDIDJFDBGVEX-NDQVXZRDSA-N
• XLogP: 9.28
• TPSA: 187.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1163.40
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]sulfanyl-1-[3-(3-methylcyclobutyl)-3-oxopropyl]pyrrolidine-2,5-dione?

The IUPAC name of 3-[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]sulfanyl-1-[3-(3-methylcyclobutyl)-3-oxopropyl]pyrrolidine-2,5-dione (CID 88951866) is 3-[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]sulfanyl-1-[3-(3-methylcyclobutyl)-3-oxopropyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 3-[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]sulfanyl-1-[3-(3-methylcyclobutyl)-3-oxopropyl]pyrrolidine-2,5-dione?

The canonical SMILES for 3-[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]sulfanyl-1-[3-(3-methylcyclobutyl)-3-oxopropyl]pyrrolidine-2,5-dione is COCCOCCOCCN(CC(C)(C)SC1CC(=O)N(CCC(=O)C2CC(C)C2)C1=O)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)c1.

What is the InChIKey of 3-[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]sulfanyl-1-[3-(3-methylcyclobutyl)-3-oxopropyl]pyrrolidine-2,5-dione?

The InChIKey is XQXDIDJFDBGVEX-NDQVXZRDSA-N. The full InChI is InChI=1S/C65H74N6O12S/c1-40-23-45(24-40)55(72)15-16-69-61(73)34-60(64(69)76)84-65(2,3)39-68(17-18-80-21-22-81-20-19-77-4)46-26-41(37-82-58-32-51-49(30-56(58)78-5)62(74)70-47(35-66-51)28-43-11-7-9-13-53(43)70)25-42(27-46)38-83-59-33-52-50(31-57(59)79-6)63(75)71-48(36-67-52)29-44-12-8-10-14-54(44)71/h7-14,25-27,30-33,35,40,45,47-48,60,67H,15-24,28-29,34,36-39H2,1-6H3/t40?,45?,47-,48-,60?/m0/s1.

What are the key properties of 3-[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]sulfanyl-1-[3-(3-methylcyclobutyl)-3-oxopropyl]pyrrolidine-2,5-dione?

3-[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]sulfanyl-1-[3-(3-methylcyclobutyl)-3-oxopropyl]pyrrolidine-2,5-dione has a molecular weight of 1163.40 g/mol, XLogP of 9.28, 26 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]sulfanyl-1-[3-(3-methylcyclobutyl)-3-oxopropyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 88951866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).