(E)-6-[3-[[N-cyano-N'-(3-methylbutyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

C24H29N5O2 — CID 10550018

IUPAC(E)-6-[3-[[N-cyano-N'-(3-methylbutyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESCC(C)CC/N=C(\NC#N)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIInChI=1S/C24H29N5O2/c1-18(2)12-14-27-24(28-17-25)29-21-9-5-7-19(15-21)22(10-3-4-11-23(30)31)20-8-6-13-26-16-20/h5-10,13,15-16,18H,3-4,11-12,14H2,1-2H3,(H,30,31)(H2,27,28,29)/b22-10+
InChIKeyJIOGHZHDRQMSBB-LSHDLFTRSA-N
MW419.53 g/mol
LogP4.65
Rot. Bonds10

About (E)-6-[3-[[N-cyano-N'-(3-methylbutyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

(E)-6-[3-[[N-cyano-N'-(3-methylbutyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (PubChem CID 10550018) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is (E)-6-[3-[[N-cyano-N'-(3-methylbutyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-[3-[[N-cyano-N'-(3-methylbutyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
PubChem CID10550018
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name(E)-6-[3-[[N-cyano-N'-(3-methylbutyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESCC(C)CC/N=C(\NC#N)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIInChI=1S/C24H29N5O2/c1-18(2)12-14-27-24(28-17-25)29-21-9-5-7-19(15-21)22(10-3-4-11-23(30)31)20-8-6-13-26-16-20/h5-10,13,15-16,18H,3-4,11-12,14H2,1-2H3,(H,30,31)(H2,27,28,29)/b22-10+
InChIKeyJIOGHZHDRQMSBB-LSHDLFTRSA-N
XLogP4.65
TPSA110.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.65
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)-6-[3-[[N-cyano-N'-(3-methylbutyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The IUPAC name of (E)-6-[3-[[N-cyano-N'-(3-methylbutyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (CID 10550018) is (E)-6-[3-[[N-cyano-N'-(3-methylbutyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.
What is the SMILES notation for (E)-6-[3-[[N-cyano-N'-(3-methylbutyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The canonical SMILES for (E)-6-[3-[[N-cyano-N'-(3-methylbutyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is CC(C)CC/N=C(\NC#N)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1.
What is the InChIKey of (E)-6-[3-[[N-cyano-N'-(3-methylbutyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The InChIKey is JIOGHZHDRQMSBB-LSHDLFTRSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-18(2)12-14-27-24(28-17-25)29-21-9-5-7-19(15-21)22(10-3-4-11-23(30)31)20-8-6-13-26-16-20/h5-10,13,15-16,18H,3-4,11-12,14H2,1-2H3,(H,30,31)(H2,27,28,29)/b22-10+.
What are the key properties of (E)-6-[3-[[N-cyano-N'-(3-methylbutyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
(E)-6-[3-[[N-cyano-N'-(3-methylbutyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid has a molecular weight of 419.53 g/mol, XLogP of 4.65, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[3-[[N-cyano-N'-(3-methylbutyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is sourced from PubChem (CID 10550018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).