tert-butyl N-[2-[2-[2-[2-[[5-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]thiophene-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C45H52N6O8S — CID 162742317

About tert-butyl N-[2-[2-[2-[2-[[5-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]thiophene-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[2-[[5-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]thiophene-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 162742317) has the molecular formula C45H52N6O8S and a molecular weight of 837.01 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[2-[[5-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]thiophene-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[2-[[5-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]thiophene-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 162742317
• Molecular Formula: C45H52N6O8S
• Molecular Weight: 837.01 g/mol
• Exact Mass: 836.36
• IUPAC Name: tert-butyl N-[2-[2-[2-[2-[[5-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]thiophene-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCOCCOCCOCCNC(=O)c1ccc(Cn2ccc3ccc(CNCc4[nH]c5ccccc5c4C4NC(=O)c5ccc(O)cc54)cc32)s1
• InChI: InChI=1S/C45H52N6O8S/c1-45(2,3)59-44(55)48-16-19-57-21-23-58-22-20-56-18-15-47-43(54)39-13-11-32(60-39)28-51-17-14-30-9-8-29(24-38(30)51)26-46-27-37-40(34-6-4-5-7-36(34)49-37)41-35-25-31(52)10-12-33(35)42(53)50-41/h4-14,17,24-25,41,46,49,52H,15-16,18-23,26-28H2,1-3H3,(H,47,54)(H,48,55)(H,50,53)
• InChIKey: IMJVUSAWSIHQKM-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 177.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	837.01
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[2-[[5-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]thiophene-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[2-[[5-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]thiophene-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 162742317) is tert-butyl N-[2-[2-[2-[2-[[5-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]thiophene-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[2-[[5-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]thiophene-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-[2-[[5-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]thiophene-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOCCOCCOCCNC(=O)c1ccc(Cn2ccc3ccc(CNCc4[nH]c5ccccc5c4C4NC(=O)c5ccc(O)cc54)cc32)s1.

What is the InChIKey of tert-butyl N-[2-[2-[2-[2-[[5-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]thiophene-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is IMJVUSAWSIHQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52N6O8S/c1-45(2,3)59-44(55)48-16-19-57-21-23-58-22-20-56-18-15-47-43(54)39-13-11-32(60-39)28-51-17-14-30-9-8-29(24-38(30)51)26-46-27-37-40(34-6-4-5-7-36(34)49-37)41-35-25-31(52)10-12-33(35)42(53)50-41/h4-14,17,24-25,41,46,49,52H,15-16,18-23,26-28H2,1-3H3,(H,47,54)(H,48,55)(H,50,53).

What are the key properties of tert-butyl N-[2-[2-[2-[2-[[5-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]thiophene-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2-[2-[[5-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]thiophene-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 837.01 g/mol, XLogP of 6.36, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[2-[[5-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]thiophene-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 162742317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).