(E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide

C25H24N4O8 — CID 5468834

IUPAC(E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C\c1cc(O)c(O)c(O)c1)C(=O)NCCCCCNC(=O)/C(C#N)=C/c1cc(O)c(O)c(O)c1
InChIInChI=1S/C25H24N4O8/c26-12-16(6-14-8-18(30)22(34)19(31)9-14)24(36)28-4-2-1-3-5-29-25(37)17(13-27)7-15-10-20(32)23(35)21(33)11-15/h6-11,30-35H,1-5H2,(H,28,36)(H,29,37)/b16-6+,17-7+
InChIKeyJQUXJGYSUIMLTN-KGMKFKQSSA-N
MW508.49 g/mol
LogP1.84
Rot. Bonds10

About (E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide

(E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide (PubChem CID 5468834) has the molecular formula C25H24N4O8 and a molecular weight of 508.49 g/mol. Its IUPAC name is (E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide
PubChem CID5468834
Molecular FormulaC25H24N4O8
Molecular Weight508.49 g/mol
Exact Mass508.16
IUPAC Name(E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C\c1cc(O)c(O)c(O)c1)C(=O)NCCCCCNC(=O)/C(C#N)=C/c1cc(O)c(O)c(O)c1
InChIInChI=1S/C25H24N4O8/c26-12-16(6-14-8-18(30)22(34)19(31)9-14)24(36)28-4-2-1-3-5-29-25(37)17(13-27)7-15-10-20(32)23(35)21(33)11-15/h6-11,30-35H,1-5H2,(H,28,36)(H,29,37)/b16-6+,17-7+
InChIKeyJQUXJGYSUIMLTN-KGMKFKQSSA-N
XLogP1.84
TPSA227.16 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.49
LogP ≤ 51.84
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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': 'conjugated_nitrile_group', '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)-2-cyano-N-[5-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide (CID 5468834) is (E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide is N#C/C(=C\c1cc(O)c(O)c(O)c1)C(=O)NCCCCCNC(=O)/C(C#N)=C/c1cc(O)c(O)c(O)c1.
What is the InChIKey of (E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide?
The InChIKey is JQUXJGYSUIMLTN-KGMKFKQSSA-N. The full InChI is InChI=1S/C25H24N4O8/c26-12-16(6-14-8-18(30)22(34)19(31)9-14)24(36)28-4-2-1-3-5-29-25(37)17(13-27)7-15-10-20(32)23(35)21(33)11-15/h6-11,30-35H,1-5H2,(H,28,36)(H,29,37)/b16-6+,17-7+.
What are the key properties of (E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide?
(E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide has a molecular weight of 508.49 g/mol, XLogP of 1.84, 10 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 5468834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).