(2R)-N-(cyanomethyl)-2-[3-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]phenyl]-4-methylpentanamide

C25H29N5O — CID 59040872

IUPAC(2R)-N-(cyanomethyl)-2-[3-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]phenyl]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(CNCc3ncc[nH]3)cc2)c1
InChIInChI=1S/C25H29N5O/c1-18(2)14-23(25(31)30-11-10-26)22-5-3-4-21(15-22)20-8-6-19(7-9-20)16-27-17-24-28-12-13-29-24/h3-9,12-13,15,18,23,27H,11,14,16-17H2,1-2H3,(H,28,29)(H,30,31)/t23-/m1/s1
InChIKeySZIILRWEHCROML-HSZRJFAPSA-N
MW415.54 g/mol
LogP4.14
Rot. Bonds10

About (2R)-N-(cyanomethyl)-2-[3-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]phenyl]-4-methylpentanamide

(2R)-N-(cyanomethyl)-2-[3-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]phenyl]-4-methylpentanamide (PubChem CID 59040872) has the molecular formula C25H29N5O and a molecular weight of 415.54 g/mol. Its IUPAC name is (2R)-N-(cyanomethyl)-2-[3-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]phenyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-N-(cyanomethyl)-2-[3-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]phenyl]-4-methylpentanamide
PubChem CID59040872
Molecular FormulaC25H29N5O
Molecular Weight415.54 g/mol
Exact Mass415.24
IUPAC Name(2R)-N-(cyanomethyl)-2-[3-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]phenyl]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(CNCc3ncc[nH]3)cc2)c1
InChIInChI=1S/C25H29N5O/c1-18(2)14-23(25(31)30-11-10-26)22-5-3-4-21(15-22)20-8-6-19(7-9-20)16-27-17-24-28-12-13-29-24/h3-9,12-13,15,18,23,27H,11,14,16-17H2,1-2H3,(H,28,29)(H,30,31)/t23-/m1/s1
InChIKeySZIILRWEHCROML-HSZRJFAPSA-N
XLogP4.14
TPSA93.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze (2R)-N-(cyanomethyl)-2-[3-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]phenyl]-4-methylpentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(cyanomethyl)-2-[3-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]phenyl]-4-methylpentanamide?
The IUPAC name of (2R)-N-(cyanomethyl)-2-[3-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]phenyl]-4-methylpentanamide (CID 59040872) is (2R)-N-(cyanomethyl)-2-[3-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]phenyl]-4-methylpentanamide.
What is the SMILES notation for (2R)-N-(cyanomethyl)-2-[3-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]phenyl]-4-methylpentanamide?
The canonical SMILES for (2R)-N-(cyanomethyl)-2-[3-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]phenyl]-4-methylpentanamide is CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(CNCc3ncc[nH]3)cc2)c1.
What is the InChIKey of (2R)-N-(cyanomethyl)-2-[3-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]phenyl]-4-methylpentanamide?
The InChIKey is SZIILRWEHCROML-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H29N5O/c1-18(2)14-23(25(31)30-11-10-26)22-5-3-4-21(15-22)20-8-6-19(7-9-20)16-27-17-24-28-12-13-29-24/h3-9,12-13,15,18,23,27H,11,14,16-17H2,1-2H3,(H,28,29)(H,30,31)/t23-/m1/s1.
What are the key properties of (2R)-N-(cyanomethyl)-2-[3-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]phenyl]-4-methylpentanamide?
(2R)-N-(cyanomethyl)-2-[3-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]phenyl]-4-methylpentanamide has a molecular weight of 415.54 g/mol, XLogP of 4.14, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(cyanomethyl)-2-[3-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]phenyl]-4-methylpentanamide is sourced from PubChem (CID 59040872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).