3-(3,4-dihydroxyphenyl)-N-[4-[3-[3-(3,4-dihydroxyphenyl)propanoylamino]propylamino]butyl]propanamide

C25H35N3O6 — CID 15730308

IUPAC3-(3,4-dihydroxyphenyl)-N-[4-[3-[3-(3,4-dihydroxyphenyl)propanoylamino]propylamino]butyl]propanamide
SMILESO=C(CCc1ccc(O)c(O)c1)NCCCCNCCCNC(=O)CCc1ccc(O)c(O)c1
InChIInChI=1S/C25H35N3O6/c29-20-8-4-18(16-22(20)31)6-10-24(33)27-14-2-1-12-26-13-3-15-28-25(34)11-7-19-5-9-21(30)23(32)17-19/h4-5,8-9,16-17,26,29-32H,1-3,6-7,10-15H2,(H,27,33)(H,28,34)
InChIKeyRNEHQZRKZJSYOL-UHFFFAOYSA-N
MW473.57 g/mol
LogP2.07
Rot. Bonds15

About 3-(3,4-dihydroxyphenyl)-N-[4-[3-[3-(3,4-dihydroxyphenyl)propanoylamino]propylamino]butyl]propanamide

3-(3,4-dihydroxyphenyl)-N-[4-[3-[3-(3,4-dihydroxyphenyl)propanoylamino]propylamino]butyl]propanamide (PubChem CID 15730308) has the molecular formula C25H35N3O6 and a molecular weight of 473.57 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-N-[4-[3-[3-(3,4-dihydroxyphenyl)propanoylamino]propylamino]butyl]propanamide.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-N-[4-[3-[3-(3,4-dihydroxyphenyl)propanoylamino]propylamino]butyl]propanamide
PubChem CID15730308
Molecular FormulaC25H35N3O6
Molecular Weight473.57 g/mol
Exact Mass473.25
IUPAC Name3-(3,4-dihydroxyphenyl)-N-[4-[3-[3-(3,4-dihydroxyphenyl)propanoylamino]propylamino]butyl]propanamide
SMILESO=C(CCc1ccc(O)c(O)c1)NCCCCNCCCNC(=O)CCc1ccc(O)c(O)c1
InChIInChI=1S/C25H35N3O6/c29-20-8-4-18(16-22(20)31)6-10-24(33)27-14-2-1-12-26-13-3-15-28-25(34)11-7-19-5-9-21(30)23(32)17-19/h4-5,8-9,16-17,26,29-32H,1-3,6-7,10-15H2,(H,27,33)(H,28,34)
InChIKeyRNEHQZRKZJSYOL-UHFFFAOYSA-N
XLogP2.07
TPSA151.15 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 52.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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 3-(3,4-dihydroxyphenyl)-N-[4-[3-[3-(3,4-dihydroxyphenyl)propanoylamino]propylamino]butyl]propanamide?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-N-[4-[3-[3-(3,4-dihydroxyphenyl)propanoylamino]propylamino]butyl]propanamide (CID 15730308) is 3-(3,4-dihydroxyphenyl)-N-[4-[3-[3-(3,4-dihydroxyphenyl)propanoylamino]propylamino]butyl]propanamide.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-N-[4-[3-[3-(3,4-dihydroxyphenyl)propanoylamino]propylamino]butyl]propanamide?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-N-[4-[3-[3-(3,4-dihydroxyphenyl)propanoylamino]propylamino]butyl]propanamide is O=C(CCc1ccc(O)c(O)c1)NCCCCNCCCNC(=O)CCc1ccc(O)c(O)c1.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-N-[4-[3-[3-(3,4-dihydroxyphenyl)propanoylamino]propylamino]butyl]propanamide?
The InChIKey is RNEHQZRKZJSYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O6/c29-20-8-4-18(16-22(20)31)6-10-24(33)27-14-2-1-12-26-13-3-15-28-25(34)11-7-19-5-9-21(30)23(32)17-19/h4-5,8-9,16-17,26,29-32H,1-3,6-7,10-15H2,(H,27,33)(H,28,34).
What are the key properties of 3-(3,4-dihydroxyphenyl)-N-[4-[3-[3-(3,4-dihydroxyphenyl)propanoylamino]propylamino]butyl]propanamide?
3-(3,4-dihydroxyphenyl)-N-[4-[3-[3-(3,4-dihydroxyphenyl)propanoylamino]propylamino]butyl]propanamide has a molecular weight of 473.57 g/mol, XLogP of 2.07, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-N-[4-[3-[3-(3,4-dihydroxyphenyl)propanoylamino]propylamino]butyl]propanamide is sourced from PubChem (CID 15730308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).