5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[10-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]decyl]pentanamide

C46H68N6O6 — CID 122178496

IUPAC5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[10-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]decyl]pentanamide
SMILESCOc1ccc2c(c1)c(CCNC(C)=O)cn2CCCCC(=O)NCCCCCCCCCCNC(=O)CCCCn1cc(CCNC(C)=O)c2cc(OC)ccc21
InChIInChI=1S/C46H68N6O6/c1-35(53)47-27-23-37-33-51(43-21-19-39(57-3)31-41(37)43)29-15-11-17-45(55)49-25-13-9-7-5-6-8-10-14-26-50-46(56)18-12-16-30-52-34-38(24-28-48-36(2)54)42-32-40(58-4)20-22-44(42)52/h19-22,31-34H,5-18,23-30H2,1-4H3,(H,47,53)(H,48,54)(H,49,55)(H,50,56)
InChIKeyDZHYXEHCBDTGMU-UHFFFAOYSA-N
MW801.09 g/mol
LogP7.36
Rot. Bonds29

About 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[10-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]decyl]pentanamide

5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[10-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]decyl]pentanamide (PubChem CID 122178496) has the molecular formula C46H68N6O6 and a molecular weight of 801.09 g/mol. Its IUPAC name is 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[10-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]decyl]pentanamide.

Molecular Properties

Compound Name5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[10-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]decyl]pentanamide
PubChem CID122178496
Molecular FormulaC46H68N6O6
Molecular Weight801.09 g/mol
Exact Mass800.52
IUPAC Name5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[10-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]decyl]pentanamide
SMILESCOc1ccc2c(c1)c(CCNC(C)=O)cn2CCCCC(=O)NCCCCCCCCCCNC(=O)CCCCn1cc(CCNC(C)=O)c2cc(OC)ccc21
InChIInChI=1S/C46H68N6O6/c1-35(53)47-27-23-37-33-51(43-21-19-39(57-3)31-41(37)43)29-15-11-17-45(55)49-25-13-9-7-5-6-8-10-14-26-50-46(56)18-12-16-30-52-34-38(24-28-48-36(2)54)42-32-40(58-4)20-22-44(42)52/h19-22,31-34H,5-18,23-30H2,1-4H3,(H,47,53)(H,48,54)(H,49,55)(H,50,56)
InChIKeyDZHYXEHCBDTGMU-UHFFFAOYSA-N
XLogP7.36
TPSA144.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.09
LogP ≤ 57.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[10-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]decyl]pentanamide?
The IUPAC name of 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[10-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]decyl]pentanamide (CID 122178496) is 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[10-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]decyl]pentanamide.
What is the SMILES notation for 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[10-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]decyl]pentanamide?
The canonical SMILES for 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[10-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]decyl]pentanamide is COc1ccc2c(c1)c(CCNC(C)=O)cn2CCCCC(=O)NCCCCCCCCCCNC(=O)CCCCn1cc(CCNC(C)=O)c2cc(OC)ccc21.
What is the InChIKey of 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[10-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]decyl]pentanamide?
The InChIKey is DZHYXEHCBDTGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H68N6O6/c1-35(53)47-27-23-37-33-51(43-21-19-39(57-3)31-41(37)43)29-15-11-17-45(55)49-25-13-9-7-5-6-8-10-14-26-50-46(56)18-12-16-30-52-34-38(24-28-48-36(2)54)42-32-40(58-4)20-22-44(42)52/h19-22,31-34H,5-18,23-30H2,1-4H3,(H,47,53)(H,48,54)(H,49,55)(H,50,56).
What are the key properties of 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[10-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]decyl]pentanamide?
5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[10-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]decyl]pentanamide has a molecular weight of 801.09 g/mol, XLogP of 7.36, 29 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[10-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]decyl]pentanamide is sourced from PubChem (CID 122178496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).