tert-butyl N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamate

C54H57N5O11 — CID 126589815

About tert-butyl N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamate

tert-butyl N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamate (PubChem CID 126589815) has the molecular formula C54H57N5O11 and a molecular weight of 952.07 g/mol. Its IUPAC name is tert-butyl N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamate
• PubChem CID: 126589815
• Molecular Formula: C54H57N5O11
• Molecular Weight: 952.07 g/mol
• Exact Mass: 951.41
• IUPAC Name: tert-butyl N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamate
• SMILES: COCCOCCOCCN(C(=O)OC(C)(C)C)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4CC2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1
• InChI: InChI=1S/C54H57N5O11/c1-54(2,3)70-53(62)57(15-16-66-19-20-67-18-17-63-4)38-22-34(32-68-49-28-43-41(26-47(49)64-5)51(60)58-39(30-55-43)24-36-11-7-9-13-45(36)58)21-35(23-38)33-69-50-29-44-42(27-48(50)65-6)52(61)59-40(31-56-44)25-37-12-8-10-14-46(37)59/h7-14,21-23,26-31,39-40H,15-20,24-25,32-33H2,1-6H3/t39-,40?/m0/s1
• InChIKey: BJNOFOFBPVZNBX-KLBOFATRSA-N
• XLogP: 8.86
• TPSA: 159.49 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.07
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamate (CID 126589815) is tert-butyl N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamate is COCCOCCOCCN(C(=O)OC(C)(C)C)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4CC2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.

What is the InChIKey of tert-butyl N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamate?

The InChIKey is BJNOFOFBPVZNBX-KLBOFATRSA-N. The full InChI is InChI=1S/C54H57N5O11/c1-54(2,3)70-53(62)57(15-16-66-19-20-67-18-17-63-4)38-22-34(32-68-49-28-43-41(26-47(49)64-5)51(60)58-39(30-55-43)24-36-11-7-9-13-45(36)58)21-35(23-38)33-69-50-29-44-42(27-48(50)65-6)52(61)59-40(31-56-44)25-37-12-8-10-14-46(37)59/h7-14,21-23,26-31,39-40H,15-20,24-25,32-33H2,1-6H3/t39-,40?/m0/s1.

What are the key properties of tert-butyl N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamate?

tert-butyl N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamate has a molecular weight of 952.07 g/mol, XLogP of 8.86, 18 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamate is sourced from PubChem (CID 126589815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).