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

C24H29N5O2 — CID 173334434

IUPAC6-[3-[(N'-cyanocarbamimidoyl)-(2,2-dimethylpropyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESCC(C)(C)CN(/C(N)=N/C#N)c1cccc(C(=CCCCC(=O)O)c2cccnc2)c1
InChIInChI=1S/C24H29N5O2/c1-24(2,3)16-29(23(26)28-17-25)20-10-6-8-18(14-20)21(11-4-5-12-22(30)31)19-9-7-13-27-15-19/h6-11,13-15H,4-5,12,16H2,1-3H3,(H2,26,28)(H,30,31)
InChIKeyUALVRQVEGKIQOM-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.42
Rot. Bonds8

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

6-[3-[(N'-cyanocarbamimidoyl)-(2,2-dimethylpropyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (PubChem CID 173334434) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 6-[3-[(N'-cyanocarbamimidoyl)-(2,2-dimethylpropyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.

Molecular Properties

Compound Name6-[3-[(N'-cyanocarbamimidoyl)-(2,2-dimethylpropyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
PubChem CID173334434
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name6-[3-[(N'-cyanocarbamimidoyl)-(2,2-dimethylpropyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESCC(C)(C)CN(/C(N)=N/C#N)c1cccc(C(=CCCCC(=O)O)c2cccnc2)c1
InChIInChI=1S/C24H29N5O2/c1-24(2,3)16-29(23(26)28-17-25)20-10-6-8-18(14-20)21(11-4-5-12-22(30)31)19-9-7-13-27-15-19/h6-11,13-15H,4-5,12,16H2,1-3H3,(H2,26,28)(H,30,31)
InChIKeyUALVRQVEGKIQOM-UHFFFAOYSA-N
XLogP4.42
TPSA115.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.42
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(N'-cyanocarbamimidoyl)-(2,2-dimethylpropyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The IUPAC name of 6-[3-[(N'-cyanocarbamimidoyl)-(2,2-dimethylpropyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (CID 173334434) is 6-[3-[(N'-cyanocarbamimidoyl)-(2,2-dimethylpropyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.
What is the SMILES notation for 6-[3-[(N'-cyanocarbamimidoyl)-(2,2-dimethylpropyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The canonical SMILES for 6-[3-[(N'-cyanocarbamimidoyl)-(2,2-dimethylpropyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is CC(C)(C)CN(/C(N)=N/C#N)c1cccc(C(=CCCCC(=O)O)c2cccnc2)c1.
What is the InChIKey of 6-[3-[(N'-cyanocarbamimidoyl)-(2,2-dimethylpropyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The InChIKey is UALVRQVEGKIQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-24(2,3)16-29(23(26)28-17-25)20-10-6-8-18(14-20)21(11-4-5-12-22(30)31)19-9-7-13-27-15-19/h6-11,13-15H,4-5,12,16H2,1-3H3,(H2,26,28)(H,30,31).
What are the key properties of 6-[3-[(N'-cyanocarbamimidoyl)-(2,2-dimethylpropyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
6-[3-[(N'-cyanocarbamimidoyl)-(2,2-dimethylpropyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid has a molecular weight of 419.53 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(N'-cyanocarbamimidoyl)-(2,2-dimethylpropyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is sourced from PubChem (CID 173334434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).