6-[2-(1H-indol-2-ylmethyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid

C22H33N3O3 — CID 123174709

IUPAC6-[2-(1H-indol-2-ylmethyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid
SMILESCCC(Cc1cc2ccccc2[nH]1)C(=O)NCCCCC(NC(C)C)C(=O)O
InChIInChI=1S/C22H33N3O3/c1-4-16(13-18-14-17-9-5-6-10-19(17)25-18)21(26)23-12-8-7-11-20(22(27)28)24-15(2)3/h5-6,9-10,14-16,20,24-25H,4,7-8,11-13H2,1-3H3,(H,23,26)(H,27,28)
InChIKeyCHVQIOLJSIJDHL-UHFFFAOYSA-N
MW387.52 g/mol
LogP3.47
Rot. Bonds12

About 6-[2-(1H-indol-2-ylmethyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid

6-[2-(1H-indol-2-ylmethyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid (PubChem CID 123174709) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is 6-[2-(1H-indol-2-ylmethyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid.

Molecular Properties

Compound Name6-[2-(1H-indol-2-ylmethyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid
PubChem CID123174709
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name6-[2-(1H-indol-2-ylmethyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid
SMILESCCC(Cc1cc2ccccc2[nH]1)C(=O)NCCCCC(NC(C)C)C(=O)O
InChIInChI=1S/C22H33N3O3/c1-4-16(13-18-14-17-9-5-6-10-19(17)25-18)21(26)23-12-8-7-11-20(22(27)28)24-15(2)3/h5-6,9-10,14-16,20,24-25H,4,7-8,11-13H2,1-3H3,(H,23,26)(H,27,28)
InChIKeyCHVQIOLJSIJDHL-UHFFFAOYSA-N
XLogP3.47
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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 6-[2-(1H-indol-2-ylmethyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid?
The IUPAC name of 6-[2-(1H-indol-2-ylmethyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid (CID 123174709) is 6-[2-(1H-indol-2-ylmethyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid.
What is the SMILES notation for 6-[2-(1H-indol-2-ylmethyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid?
The canonical SMILES for 6-[2-(1H-indol-2-ylmethyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid is CCC(Cc1cc2ccccc2[nH]1)C(=O)NCCCCC(NC(C)C)C(=O)O.
What is the InChIKey of 6-[2-(1H-indol-2-ylmethyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid?
The InChIKey is CHVQIOLJSIJDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-4-16(13-18-14-17-9-5-6-10-19(17)25-18)21(26)23-12-8-7-11-20(22(27)28)24-15(2)3/h5-6,9-10,14-16,20,24-25H,4,7-8,11-13H2,1-3H3,(H,23,26)(H,27,28).
What are the key properties of 6-[2-(1H-indol-2-ylmethyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid?
6-[2-(1H-indol-2-ylmethyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid has a molecular weight of 387.52 g/mol, XLogP of 3.47, 12 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1H-indol-2-ylmethyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid is sourced from PubChem (CID 123174709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).