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

C48H60N8O8 — CID 162640688

IUPACtert-butyl N-[2-[2-[2-[2-[5-[2-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]imidazol-1-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCCOCCOCCNC(=O)CCCCn1ccnc1Cn1ccc2ccc(CNCc3[nH]c4ccccc4c3C3NC(=O)c4ccc(O)cc43)cc21
InChIInChI=1S/C48H60N8O8/c1-48(2,3)64-47(60)52-18-23-62-25-27-63-26-24-61-22-17-51-43(58)10-6-7-19-55-21-16-50-42(55)32-56-20-15-34-12-11-33(28-41(34)56)30-49-31-40-44(37-8-4-5-9-39(37)53-40)45-38-29-35(57)13-14-36(38)46(59)54-45/h4-5,8-9,11-16,20-21,28-29,45,49,53,57H,6-7,10,17-19,22-27,30-32H2,1-3H3,(H,51,58)(H,52,60)(H,54,59)
InChIKeyDNEPNYXJMCQPPP-UHFFFAOYSA-N
MW877.06 g/mol
LogP6.06
Rot. Bonds24

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

tert-butyl N-[2-[2-[2-[2-[5-[2-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]imidazol-1-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 162640688) has the molecular formula C48H60N8O8 and a molecular weight of 877.06 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[2-[5-[2-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]imidazol-1-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2-[2-[5-[2-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]imidazol-1-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
PubChem CID162640688
Molecular FormulaC48H60N8O8
Molecular Weight877.06 g/mol
Exact Mass876.45
IUPAC Nametert-butyl N-[2-[2-[2-[2-[5-[2-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]imidazol-1-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCCOCCOCCNC(=O)CCCCn1ccnc1Cn1ccc2ccc(CNCc3[nH]c4ccccc4c3C3NC(=O)c4ccc(O)cc43)cc21
InChIInChI=1S/C48H60N8O8/c1-48(2,3)64-47(60)52-18-23-62-25-27-63-26-24-61-22-17-51-43(58)10-6-7-19-55-21-16-50-42(55)32-56-20-15-34-12-11-33(28-41(34)56)30-49-31-40-44(37-8-4-5-9-39(37)53-40)45-38-29-35(57)13-14-36(38)46(59)54-45/h4-5,8-9,11-16,20-21,28-29,45,49,53,57H,6-7,10,17-19,22-27,30-32H2,1-3H3,(H,51,58)(H,52,60)(H,54,59)
InChIKeyDNEPNYXJMCQPPP-UHFFFAOYSA-N
XLogP6.06
TPSA195.02 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500877.06
LogP ≤ 56.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[2-[2-[2-[5-[2-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]imidazol-1-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[2-[5-[2-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]imidazol-1-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-[2-[5-[2-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]imidazol-1-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 162640688) is tert-butyl N-[2-[2-[2-[2-[5-[2-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]imidazol-1-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-[2-[5-[2-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]imidazol-1-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-[2-[5-[2-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]imidazol-1-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOCCOCCOCCNC(=O)CCCCn1ccnc1Cn1ccc2ccc(CNCc3[nH]c4ccccc4c3C3NC(=O)c4ccc(O)cc43)cc21.
What is the InChIKey of tert-butyl N-[2-[2-[2-[2-[5-[2-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]imidazol-1-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is DNEPNYXJMCQPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60N8O8/c1-48(2,3)64-47(60)52-18-23-62-25-27-63-26-24-61-22-17-51-43(58)10-6-7-19-55-21-16-50-42(55)32-56-20-15-34-12-11-33(28-41(34)56)30-49-31-40-44(37-8-4-5-9-39(37)53-40)45-38-29-35(57)13-14-36(38)46(59)54-45/h4-5,8-9,11-16,20-21,28-29,45,49,53,57H,6-7,10,17-19,22-27,30-32H2,1-3H3,(H,51,58)(H,52,60)(H,54,59).
What are the key properties of tert-butyl N-[2-[2-[2-[2-[5-[2-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]imidazol-1-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[2-[2-[5-[2-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]imidazol-1-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 877.06 g/mol, XLogP of 6.06, 24 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-[2-[5-[2-[[6-[[[3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indol-2-yl]methylamino]methyl]indol-1-yl]methyl]imidazol-1-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 162640688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).