(E)-3-(3,4-dihydroxyphenyl)-N-[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]prop-2-enamide

C34H37N3O9 — CID 15241070

IUPAC(E)-3-(3,4-dihydroxyphenyl)-N-[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(O)c(O)c1)NCCCCN(CCCNC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C34H37N3O9/c38-26-10-4-23(20-29(26)41)7-13-32(44)35-16-1-2-18-37(34(46)15-9-25-6-12-28(40)31(43)22-25)19-3-17-36-33(45)14-8-24-5-11-27(39)30(42)21-24/h4-15,20-22,38-43H,1-3,16-19H2,(H,35,44)(H,36,45)/b13-7+,14-8+,15-9+
InChIKeyZKNHGZHOGBDPIA-ZOWBABNGSA-N
MW631.68 g/mol
LogP3.59
Rot. Bonds15

About (E)-3-(3,4-dihydroxyphenyl)-N-[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]prop-2-enamide

(E)-3-(3,4-dihydroxyphenyl)-N-[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]prop-2-enamide (PubChem CID 15241070) has the molecular formula C34H37N3O9 and a molecular weight of 631.68 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-N-[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-N-[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]prop-2-enamide
PubChem CID15241070
Molecular FormulaC34H37N3O9
Molecular Weight631.68 g/mol
Exact Mass631.25
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-N-[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(O)c(O)c1)NCCCCN(CCCNC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C34H37N3O9/c38-26-10-4-23(20-29(26)41)7-13-32(44)35-16-1-2-18-37(34(46)15-9-25-6-12-28(40)31(43)22-25)19-3-17-36-33(45)14-8-24-5-11-27(39)30(42)21-24/h4-15,20-22,38-43H,1-3,16-19H2,(H,35,44)(H,36,45)/b13-7+,14-8+,15-9+
InChIKeyZKNHGZHOGBDPIA-ZOWBABNGSA-N
XLogP3.59
TPSA199.89 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.68
LogP ≤ 53.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-N-[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-N-[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]prop-2-enamide (CID 15241070) is (E)-3-(3,4-dihydroxyphenyl)-N-[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-N-[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-N-[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]prop-2-enamide is O=C(/C=C/c1ccc(O)c(O)c1)NCCCCN(CCCNC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-N-[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]prop-2-enamide?
The InChIKey is ZKNHGZHOGBDPIA-ZOWBABNGSA-N. The full InChI is InChI=1S/C34H37N3O9/c38-26-10-4-23(20-29(26)41)7-13-32(44)35-16-1-2-18-37(34(46)15-9-25-6-12-28(40)31(43)22-25)19-3-17-36-33(45)14-8-24-5-11-27(39)30(42)21-24/h4-15,20-22,38-43H,1-3,16-19H2,(H,35,44)(H,36,45)/b13-7+,14-8+,15-9+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-N-[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]prop-2-enamide?
(E)-3-(3,4-dihydroxyphenyl)-N-[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]prop-2-enamide has a molecular weight of 631.68 g/mol, XLogP of 3.59, 15 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-N-[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]prop-2-enamide is sourced from PubChem (CID 15241070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).