(E)-7-[3-[(N'-tert-butyl-N-cyanocarbamimidoyl)amino]phenyl]-7-pyridin-3-ylhept-6-enoic acid

C24H29N5O2 — CID 10526115

IUPAC(E)-7-[3-[(N'-tert-butyl-N-cyanocarbamimidoyl)amino]phenyl]-7-pyridin-3-ylhept-6-enoic acid
SMILESCC(C)(C)/N=C(\NC#N)Nc1cccc(/C(=C\CCCCC(=O)O)c2cccnc2)c1
InChIInChI=1S/C24H29N5O2/c1-24(2,3)29-23(27-17-25)28-20-11-7-9-18(15-20)21(19-10-8-14-26-16-19)12-5-4-6-13-22(30)31/h7-12,14-16H,4-6,13H2,1-3H3,(H,30,31)(H2,27,28,29)/b21-12+
InChIKeyHGBRWNLDWJPLCR-CIAFOILYSA-N
MW419.53 g/mol
LogP4.80
Rot. Bonds8

About (E)-7-[3-[(N'-tert-butyl-N-cyanocarbamimidoyl)amino]phenyl]-7-pyridin-3-ylhept-6-enoic acid

(E)-7-[3-[(N'-tert-butyl-N-cyanocarbamimidoyl)amino]phenyl]-7-pyridin-3-ylhept-6-enoic acid (PubChem CID 10526115) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is (E)-7-[3-[(N'-tert-butyl-N-cyanocarbamimidoyl)amino]phenyl]-7-pyridin-3-ylhept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-[3-[(N'-tert-butyl-N-cyanocarbamimidoyl)amino]phenyl]-7-pyridin-3-ylhept-6-enoic acid
PubChem CID10526115
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name(E)-7-[3-[(N'-tert-butyl-N-cyanocarbamimidoyl)amino]phenyl]-7-pyridin-3-ylhept-6-enoic acid
SMILESCC(C)(C)/N=C(\NC#N)Nc1cccc(/C(=C\CCCCC(=O)O)c2cccnc2)c1
InChIInChI=1S/C24H29N5O2/c1-24(2,3)29-23(27-17-25)28-20-11-7-9-18(15-20)21(19-10-8-14-26-16-19)12-5-4-6-13-22(30)31/h7-12,14-16H,4-6,13H2,1-3H3,(H,30,31)(H2,27,28,29)/b21-12+
InChIKeyHGBRWNLDWJPLCR-CIAFOILYSA-N
XLogP4.80
TPSA110.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.80
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)-7-[3-[(N'-tert-butyl-N-cyanocarbamimidoyl)amino]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The IUPAC name of (E)-7-[3-[(N'-tert-butyl-N-cyanocarbamimidoyl)amino]phenyl]-7-pyridin-3-ylhept-6-enoic acid (CID 10526115) is (E)-7-[3-[(N'-tert-butyl-N-cyanocarbamimidoyl)amino]phenyl]-7-pyridin-3-ylhept-6-enoic acid.
What is the SMILES notation for (E)-7-[3-[(N'-tert-butyl-N-cyanocarbamimidoyl)amino]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The canonical SMILES for (E)-7-[3-[(N'-tert-butyl-N-cyanocarbamimidoyl)amino]phenyl]-7-pyridin-3-ylhept-6-enoic acid is CC(C)(C)/N=C(\NC#N)Nc1cccc(/C(=C\CCCCC(=O)O)c2cccnc2)c1.
What is the InChIKey of (E)-7-[3-[(N'-tert-butyl-N-cyanocarbamimidoyl)amino]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The InChIKey is HGBRWNLDWJPLCR-CIAFOILYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-24(2,3)29-23(27-17-25)28-20-11-7-9-18(15-20)21(19-10-8-14-26-16-19)12-5-4-6-13-22(30)31/h7-12,14-16H,4-6,13H2,1-3H3,(H,30,31)(H2,27,28,29)/b21-12+.
What are the key properties of (E)-7-[3-[(N'-tert-butyl-N-cyanocarbamimidoyl)amino]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
(E)-7-[3-[(N'-tert-butyl-N-cyanocarbamimidoyl)amino]phenyl]-7-pyridin-3-ylhept-6-enoic acid has a molecular weight of 419.53 g/mol, XLogP of 4.80, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[3-[(N'-tert-butyl-N-cyanocarbamimidoyl)amino]phenyl]-7-pyridin-3-ylhept-6-enoic acid is sourced from PubChem (CID 10526115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).