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

C54H61N5O11 — CID 139444155

About tert-butyl N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]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-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]phenyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamate (PubChem CID 139444155) has the molecular formula C54H61N5O11 and a molecular weight of 956.11 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-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]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-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]phenyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamate
• PubChem CID: 139444155
• Molecular Formula: C54H61N5O11
• Molecular Weight: 956.11 g/mol
• Exact Mass: 955.44
• IUPAC Name: tert-butyl N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]phenyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamate
• SMILES: COCCOCCOCCN(C(=O)OC(C)(C)C)c1cc(COc2cc(N)c(C(=O)N3c4ccccc4C[C@H]3C)cc2OC)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1
• InChI: InChI=1S/C54H61N5O11/c1-34-22-37-12-8-10-14-45(37)58(34)51(60)41-27-47(64-6)49(29-43(41)55)68-32-35-23-36(25-39(24-35)57(53(62)70-54(2,3)4)16-17-66-20-21-67-19-18-63-5)33-69-50-30-44-42(28-48(50)65-7)52(61)59-40(31-56-44)26-38-13-9-11-15-46(38)59/h8-15,23-25,27-31,34,40H,16-22,26,32-33,55H2,1-7H3/t34-,40+/m1/s1
• InChIKey: SZSLNRRJDSQBRS-IKCXEYKWSA-N
• XLogP: 8.74
• TPSA: 173.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.11
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]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-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]phenyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamate (CID 139444155) is tert-butyl N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]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-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]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-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]phenyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamate is COCCOCCOCCN(C(=O)OC(C)(C)C)c1cc(COc2cc(N)c(C(=O)N3c4ccccc4C[C@H]3C)cc2OC)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-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]phenyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamate?

The InChIKey is SZSLNRRJDSQBRS-IKCXEYKWSA-N. The full InChI is InChI=1S/C54H61N5O11/c1-34-22-37-12-8-10-14-45(37)58(34)51(60)41-27-47(64-6)49(29-43(41)55)68-32-35-23-36(25-39(24-35)57(53(62)70-54(2,3)4)16-17-66-20-21-67-19-18-63-5)33-69-50-30-44-42(28-48(50)65-7)52(61)59-40(31-56-44)26-38-13-9-11-15-46(38)59/h8-15,23-25,27-31,34,40H,16-22,26,32-33,55H2,1-7H3/t34-,40+/m1/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-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]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-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]phenyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamate has a molecular weight of 956.11 g/mol, XLogP of 8.74, 19 rotatable bonds, 1 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-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]phenyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamate is sourced from PubChem (CID 139444155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).