6-[[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]-6-oxohexanoic acid

C33H39NO5 — CID 22906000

IUPAC6-[[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]-6-oxohexanoic acid
SMILESCCCN(C(=O)CCCCC(=O)O)C1CCc2c(ccc(OCc3ccccc3)c2OCc2ccccc2)C1
InChIInChI=1S/C33H39NO5/c1-2-21-34(31(35)15-9-10-16-32(36)37)28-18-19-29-27(22-28)17-20-30(38-23-25-11-5-3-6-12-25)33(29)39-24-26-13-7-4-8-14-26/h3-8,11-14,17,20,28H,2,9-10,15-16,18-19,21-24H2,1H3,(H,36,37)
InChIKeyHYENAEHHBZHENV-UHFFFAOYSA-N
MW529.68 g/mol
LogP6.59
Rot. Bonds14

About 6-[[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]-6-oxohexanoic acid

6-[[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]-6-oxohexanoic acid (PubChem CID 22906000) has the molecular formula C33H39NO5 and a molecular weight of 529.68 g/mol. Its IUPAC name is 6-[[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]-6-oxohexanoic acid
PubChem CID22906000
Molecular FormulaC33H39NO5
Molecular Weight529.68 g/mol
Exact Mass529.28
IUPAC Name6-[[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]-6-oxohexanoic acid
SMILESCCCN(C(=O)CCCCC(=O)O)C1CCc2c(ccc(OCc3ccccc3)c2OCc2ccccc2)C1
InChIInChI=1S/C33H39NO5/c1-2-21-34(31(35)15-9-10-16-32(36)37)28-18-19-29-27(22-28)17-20-30(38-23-25-11-5-3-6-12-25)33(29)39-24-26-13-7-4-8-14-26/h3-8,11-14,17,20,28H,2,9-10,15-16,18-19,21-24H2,1H3,(H,36,37)
InChIKeyHYENAEHHBZHENV-UHFFFAOYSA-N
XLogP6.59
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]-6-oxohexanoic acid?
The IUPAC name of 6-[[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]-6-oxohexanoic acid (CID 22906000) is 6-[[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]-6-oxohexanoic acid is CCCN(C(=O)CCCCC(=O)O)C1CCc2c(ccc(OCc3ccccc3)c2OCc2ccccc2)C1.
What is the InChIKey of 6-[[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]-6-oxohexanoic acid?
The InChIKey is HYENAEHHBZHENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO5/c1-2-21-34(31(35)15-9-10-16-32(36)37)28-18-19-29-27(22-28)17-20-30(38-23-25-11-5-3-6-12-25)33(29)39-24-26-13-7-4-8-14-26/h3-8,11-14,17,20,28H,2,9-10,15-16,18-19,21-24H2,1H3,(H,36,37).
What are the key properties of 6-[[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]-6-oxohexanoic acid?
6-[[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]-6-oxohexanoic acid has a molecular weight of 529.68 g/mol, XLogP of 6.59, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]-6-oxohexanoic acid is sourced from PubChem (CID 22906000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).