(E)-6-[3-[[N'-(2-methylpropyl)-N-(2H-tetrazol-5-yl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

C23H28N8O2 — CID 10503638

IUPAC(E)-6-[3-[[N'-(2-methylpropyl)-N-(2H-tetrazol-5-yl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESCC(C)C/N=C(/Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1)Nc1nn[nH]n1
InChIInChI=1S/C23H28N8O2/c1-16(2)14-25-22(27-23-28-30-31-29-23)26-19-9-5-7-17(13-19)20(10-3-4-11-21(32)33)18-8-6-12-24-15-18/h5-10,12-13,15-16H,3-4,11,14H2,1-2H3,(H,32,33)(H3,25,26,27,28,29,30,31)/b20-10+
InChIKeyJAANHRCZVHDEGF-KEBDBYFISA-N
MW448.53 g/mol
LogP3.82
Rot. Bonds10

About (E)-6-[3-[[N'-(2-methylpropyl)-N-(2H-tetrazol-5-yl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

(E)-6-[3-[[N'-(2-methylpropyl)-N-(2H-tetrazol-5-yl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (PubChem CID 10503638) has the molecular formula C23H28N8O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is (E)-6-[3-[[N'-(2-methylpropyl)-N-(2H-tetrazol-5-yl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-[3-[[N'-(2-methylpropyl)-N-(2H-tetrazol-5-yl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
PubChem CID10503638
Molecular FormulaC23H28N8O2
Molecular Weight448.53 g/mol
Exact Mass448.23
IUPAC Name(E)-6-[3-[[N'-(2-methylpropyl)-N-(2H-tetrazol-5-yl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESCC(C)C/N=C(/Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1)Nc1nn[nH]n1
InChIInChI=1S/C23H28N8O2/c1-16(2)14-25-22(27-23-28-30-31-29-23)26-19-9-5-7-17(13-19)20(10-3-4-11-21(32)33)18-8-6-12-24-15-18/h5-10,12-13,15-16H,3-4,11,14H2,1-2H3,(H,32,33)(H3,25,26,27,28,29,30,31)/b20-10+
InChIKeyJAANHRCZVHDEGF-KEBDBYFISA-N
XLogP3.82
TPSA141.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(E)-6-[3-[[N-cyano-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 10669026
1-cyano-2-(2-methylpropyl)-3-[3-[1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]guanidine
CID 154493112
methyl 6-[3-[[N-cyano-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate
CID 54295966
6-[3-[[N-cyano-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54513053
6-[3-[(N-cyano-N'-cyclohexylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 85172165
6-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54529984
6-[3-[(N'-cyanocarbamimidoyl)-(2-methylpropyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 173334458
6-[3-(naphthalen-1-ylsulfonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54239564
6-[3-[2-methylpropyl-(N'-sulfamoylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 67746099
(Z)-6-[3-(naphthalen-2-ylsulfonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 19099614
6-[3-(naphthalen-2-ylsulfonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54173583
(E)-6-[3-[[(cyclohexylamino)-nitromethyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 177497337

Frequently Asked Questions

What is the IUPAC name of (E)-6-[3-[[N'-(2-methylpropyl)-N-(2H-tetrazol-5-yl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The IUPAC name of (E)-6-[3-[[N'-(2-methylpropyl)-N-(2H-tetrazol-5-yl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (CID 10503638) is (E)-6-[3-[[N'-(2-methylpropyl)-N-(2H-tetrazol-5-yl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.
What is the SMILES notation for (E)-6-[3-[[N'-(2-methylpropyl)-N-(2H-tetrazol-5-yl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The canonical SMILES for (E)-6-[3-[[N'-(2-methylpropyl)-N-(2H-tetrazol-5-yl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is CC(C)C/N=C(/Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1)Nc1nn[nH]n1.
What is the InChIKey of (E)-6-[3-[[N'-(2-methylpropyl)-N-(2H-tetrazol-5-yl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The InChIKey is JAANHRCZVHDEGF-KEBDBYFISA-N. The full InChI is InChI=1S/C23H28N8O2/c1-16(2)14-25-22(27-23-28-30-31-29-23)26-19-9-5-7-17(13-19)20(10-3-4-11-21(32)33)18-8-6-12-24-15-18/h5-10,12-13,15-16H,3-4,11,14H2,1-2H3,(H,32,33)(H3,25,26,27,28,29,30,31)/b20-10+.
What are the key properties of (E)-6-[3-[[N'-(2-methylpropyl)-N-(2H-tetrazol-5-yl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
(E)-6-[3-[[N'-(2-methylpropyl)-N-(2H-tetrazol-5-yl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid has a molecular weight of 448.53 g/mol, XLogP of 3.82, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[3-[[N'-(2-methylpropyl)-N-(2H-tetrazol-5-yl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is sourced from PubChem (CID 10503638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).