4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]benzoic acid

C28H40N2O4 — CID 22877951

IUPAC4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]benzoic acid
SMILESCCCN(CCCCCCNCCc1ccc(C(=O)O)cc1)[C@H]1CCc2c(ccc(O)c2O)C1
InChIInChI=1S/C28H40N2O4/c1-2-18-30(24-12-13-25-23(20-24)11-14-26(31)27(25)32)19-6-4-3-5-16-29-17-15-21-7-9-22(10-8-21)28(33)34/h7-11,14,24,29,31-32H,2-6,12-13,15-20H2,1H3,(H,33,34)/t24-/m0/s1
InChIKeyNVRBRWMGMLWTHC-DEOSSOPVSA-N
MW468.64 g/mol
LogP4.76
Rot. Bonds14

About 4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]benzoic acid

4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]benzoic acid (PubChem CID 22877951) has the molecular formula C28H40N2O4 and a molecular weight of 468.64 g/mol. Its IUPAC name is 4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]benzoic acid
PubChem CID22877951
Molecular FormulaC28H40N2O4
Molecular Weight468.64 g/mol
Exact Mass468.30
IUPAC Name4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]benzoic acid
SMILESCCCN(CCCCCCNCCc1ccc(C(=O)O)cc1)[C@H]1CCc2c(ccc(O)c2O)C1
InChIInChI=1S/C28H40N2O4/c1-2-18-30(24-12-13-25-23(20-24)11-14-26(31)27(25)32)19-6-4-3-5-16-29-17-15-21-7-9-22(10-8-21)28(33)34/h7-11,14,24,29,31-32H,2-6,12-13,15-20H2,1H3,(H,33,34)/t24-/m0/s1
InChIKeyNVRBRWMGMLWTHC-DEOSSOPVSA-N
XLogP4.76
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]benzoic acid (CID 22877951) is 4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]benzoic acid is CCCN(CCCCCCNCCc1ccc(C(=O)O)cc1)[C@H]1CCc2c(ccc(O)c2O)C1.
What is the InChIKey of 4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]benzoic acid?
The InChIKey is NVRBRWMGMLWTHC-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H40N2O4/c1-2-18-30(24-12-13-25-23(20-24)11-14-26(31)27(25)32)19-6-4-3-5-16-29-17-15-21-7-9-22(10-8-21)28(33)34/h7-11,14,24,29,31-32H,2-6,12-13,15-20H2,1H3,(H,33,34)/t24-/m0/s1.
What are the key properties of 4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]benzoic acid?
4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]benzoic acid has a molecular weight of 468.64 g/mol, XLogP of 4.76, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]benzoic acid is sourced from PubChem (CID 22877951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).