(E)-8-[3-[(N'-tert-butyl-N-cyanocarbamimidoyl)amino]phenyl]-8-pyridin-3-yloct-7-enoic acid

C25H31N5O2 — CID 10670440

IUPAC(E)-8-[3-[(N'-tert-butyl-N-cyanocarbamimidoyl)amino]phenyl]-8-pyridin-3-yloct-7-enoic acid
SMILESCC(C)(C)/N=C(\NC#N)Nc1cccc(/C(=C\CCCCCC(=O)O)c2cccnc2)c1
InChIInChI=1S/C25H31N5O2/c1-25(2,3)30-24(28-18-26)29-21-12-8-10-19(16-21)22(20-11-9-15-27-17-20)13-6-4-5-7-14-23(31)32/h8-13,15-17H,4-7,14H2,1-3H3,(H,31,32)(H2,28,29,30)/b22-13+
InChIKeyDSIPHKLHGKYYCB-LPYMAVHISA-N
MW433.56 g/mol
LogP5.19
Rot. Bonds9

About (E)-8-[3-[(N'-tert-butyl-N-cyanocarbamimidoyl)amino]phenyl]-8-pyridin-3-yloct-7-enoic acid

(E)-8-[3-[(N'-tert-butyl-N-cyanocarbamimidoyl)amino]phenyl]-8-pyridin-3-yloct-7-enoic acid (PubChem CID 10670440) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is (E)-8-[3-[(N'-tert-butyl-N-cyanocarbamimidoyl)amino]phenyl]-8-pyridin-3-yloct-7-enoic acid.

Molecular Properties

Compound Name(E)-8-[3-[(N'-tert-butyl-N-cyanocarbamimidoyl)amino]phenyl]-8-pyridin-3-yloct-7-enoic acid
PubChem CID10670440
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name(E)-8-[3-[(N'-tert-butyl-N-cyanocarbamimidoyl)amino]phenyl]-8-pyridin-3-yloct-7-enoic acid
SMILESCC(C)(C)/N=C(\NC#N)Nc1cccc(/C(=C\CCCCCC(=O)O)c2cccnc2)c1
InChIInChI=1S/C25H31N5O2/c1-25(2,3)30-24(28-18-26)29-21-12-8-10-19(16-21)22(20-11-9-15-27-17-20)13-6-4-5-7-14-23(31)32/h8-13,15-17H,4-7,14H2,1-3H3,(H,31,32)(H2,28,29,30)/b22-13+
InChIKeyDSIPHKLHGKYYCB-LPYMAVHISA-N
XLogP5.19
TPSA110.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.56
LogP ≤ 55.19
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)-8-[3-[(N'-tert-butyl-N-cyanocarbamimidoyl)amino]phenyl]-8-pyridin-3-yloct-7-enoic acid?
The IUPAC name of (E)-8-[3-[(N'-tert-butyl-N-cyanocarbamimidoyl)amino]phenyl]-8-pyridin-3-yloct-7-enoic acid (CID 10670440) is (E)-8-[3-[(N'-tert-butyl-N-cyanocarbamimidoyl)amino]phenyl]-8-pyridin-3-yloct-7-enoic acid.
What is the SMILES notation for (E)-8-[3-[(N'-tert-butyl-N-cyanocarbamimidoyl)amino]phenyl]-8-pyridin-3-yloct-7-enoic acid?
The canonical SMILES for (E)-8-[3-[(N'-tert-butyl-N-cyanocarbamimidoyl)amino]phenyl]-8-pyridin-3-yloct-7-enoic acid is CC(C)(C)/N=C(\NC#N)Nc1cccc(/C(=C\CCCCCC(=O)O)c2cccnc2)c1.
What is the InChIKey of (E)-8-[3-[(N'-tert-butyl-N-cyanocarbamimidoyl)amino]phenyl]-8-pyridin-3-yloct-7-enoic acid?
The InChIKey is DSIPHKLHGKYYCB-LPYMAVHISA-N. The full InChI is InChI=1S/C25H31N5O2/c1-25(2,3)30-24(28-18-26)29-21-12-8-10-19(16-21)22(20-11-9-15-27-17-20)13-6-4-5-7-14-23(31)32/h8-13,15-17H,4-7,14H2,1-3H3,(H,31,32)(H2,28,29,30)/b22-13+.
What are the key properties of (E)-8-[3-[(N'-tert-butyl-N-cyanocarbamimidoyl)amino]phenyl]-8-pyridin-3-yloct-7-enoic acid?
(E)-8-[3-[(N'-tert-butyl-N-cyanocarbamimidoyl)amino]phenyl]-8-pyridin-3-yloct-7-enoic acid has a molecular weight of 433.56 g/mol, XLogP of 5.19, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8-[3-[(N'-tert-butyl-N-cyanocarbamimidoyl)amino]phenyl]-8-pyridin-3-yloct-7-enoic acid is sourced from PubChem (CID 10670440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).