6-[3-[(N'-cyanocarbamimidoyl)-(2-methylpropyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

C23H27N5O2 — CID 173334458

IUPAC6-[3-[(N'-cyanocarbamimidoyl)-(2-methylpropyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESCC(C)CN(/C(N)=N/C#N)c1cccc(C(=CCCCC(=O)O)c2cccnc2)c1
InChIInChI=1S/C23H27N5O2/c1-17(2)15-28(23(25)27-16-24)20-9-5-7-18(13-20)21(10-3-4-11-22(29)30)19-8-6-12-26-14-19/h5-10,12-14,17H,3-4,11,15H2,1-2H3,(H2,25,27)(H,29,30)
InChIKeyMKKYSFAGTAGLRC-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.03
Rot. Bonds9

About 6-[3-[(N'-cyanocarbamimidoyl)-(2-methylpropyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

6-[3-[(N'-cyanocarbamimidoyl)-(2-methylpropyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (PubChem CID 173334458) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 6-[3-[(N'-cyanocarbamimidoyl)-(2-methylpropyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.

Molecular Properties

Compound Name6-[3-[(N'-cyanocarbamimidoyl)-(2-methylpropyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
PubChem CID173334458
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name6-[3-[(N'-cyanocarbamimidoyl)-(2-methylpropyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESCC(C)CN(/C(N)=N/C#N)c1cccc(C(=CCCCC(=O)O)c2cccnc2)c1
InChIInChI=1S/C23H27N5O2/c1-17(2)15-28(23(25)27-16-24)20-9-5-7-18(13-20)21(10-3-4-11-22(29)30)19-8-6-12-26-14-19/h5-10,12-14,17H,3-4,11,15H2,1-2H3,(H2,25,27)(H,29,30)
InChIKeyMKKYSFAGTAGLRC-UHFFFAOYSA-N
XLogP4.03
TPSA115.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.03
H-Bond Donors ≤ 52
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 6-[3-[(N'-cyanocarbamimidoyl)-(2-methylpropyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(N'-cyanocarbamimidoyl)-(2-methylpropyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The IUPAC name of 6-[3-[(N'-cyanocarbamimidoyl)-(2-methylpropyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (CID 173334458) is 6-[3-[(N'-cyanocarbamimidoyl)-(2-methylpropyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.
What is the SMILES notation for 6-[3-[(N'-cyanocarbamimidoyl)-(2-methylpropyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The canonical SMILES for 6-[3-[(N'-cyanocarbamimidoyl)-(2-methylpropyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is CC(C)CN(/C(N)=N/C#N)c1cccc(C(=CCCCC(=O)O)c2cccnc2)c1.
What is the InChIKey of 6-[3-[(N'-cyanocarbamimidoyl)-(2-methylpropyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The InChIKey is MKKYSFAGTAGLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-17(2)15-28(23(25)27-16-24)20-9-5-7-18(13-20)21(10-3-4-11-22(29)30)19-8-6-12-26-14-19/h5-10,12-14,17H,3-4,11,15H2,1-2H3,(H2,25,27)(H,29,30).
What are the key properties of 6-[3-[(N'-cyanocarbamimidoyl)-(2-methylpropyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
6-[3-[(N'-cyanocarbamimidoyl)-(2-methylpropyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid has a molecular weight of 405.50 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(N'-cyanocarbamimidoyl)-(2-methylpropyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is sourced from PubChem (CID 173334458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).