(E)-6-[3-[(N'-benzyl-N-cyanocarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

C26H25N5O2 — CID 10717914

IUPAC(E)-6-[3-[(N'-benzyl-N-cyanocarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESN#CN/C(=N\Cc1ccccc1)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIInChI=1S/C26H25N5O2/c27-19-30-26(29-17-20-8-2-1-3-9-20)31-23-12-6-10-21(16-23)24(13-4-5-14-25(32)33)22-11-7-15-28-18-22/h1-3,6-13,15-16,18H,4-5,14,17H2,(H,32,33)(H2,29,30,31)/b24-13+
InChIKeyKEKQERHYRPEXLS-ZMOGYAJESA-N
MW439.52 g/mol
LogP4.81
Rot. Bonds9

About (E)-6-[3-[(N'-benzyl-N-cyanocarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

(E)-6-[3-[(N'-benzyl-N-cyanocarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (PubChem CID 10717914) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is (E)-6-[3-[(N'-benzyl-N-cyanocarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-[3-[(N'-benzyl-N-cyanocarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
PubChem CID10717914
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name(E)-6-[3-[(N'-benzyl-N-cyanocarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESN#CN/C(=N\Cc1ccccc1)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIInChI=1S/C26H25N5O2/c27-19-30-26(29-17-20-8-2-1-3-9-20)31-23-12-6-10-21(16-23)24(13-4-5-14-25(32)33)22-11-7-15-28-18-22/h1-3,6-13,15-16,18H,4-5,14,17H2,(H,32,33)(H2,29,30,31)/b24-13+
InChIKeyKEKQERHYRPEXLS-ZMOGYAJESA-N
XLogP4.81
TPSA110.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[3-[(N'-benzyl-N-cyanocarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The IUPAC name of (E)-6-[3-[(N'-benzyl-N-cyanocarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (CID 10717914) is (E)-6-[3-[(N'-benzyl-N-cyanocarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.
What is the SMILES notation for (E)-6-[3-[(N'-benzyl-N-cyanocarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The canonical SMILES for (E)-6-[3-[(N'-benzyl-N-cyanocarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is N#CN/C(=N\Cc1ccccc1)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1.
What is the InChIKey of (E)-6-[3-[(N'-benzyl-N-cyanocarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The InChIKey is KEKQERHYRPEXLS-ZMOGYAJESA-N. The full InChI is InChI=1S/C26H25N5O2/c27-19-30-26(29-17-20-8-2-1-3-9-20)31-23-12-6-10-21(16-23)24(13-4-5-14-25(32)33)22-11-7-15-28-18-22/h1-3,6-13,15-16,18H,4-5,14,17H2,(H,32,33)(H2,29,30,31)/b24-13+.
What are the key properties of (E)-6-[3-[(N'-benzyl-N-cyanocarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
(E)-6-[3-[(N'-benzyl-N-cyanocarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid has a molecular weight of 439.52 g/mol, XLogP of 4.81, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[3-[(N'-benzyl-N-cyanocarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is sourced from PubChem (CID 10717914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).