(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]phenyl]pentanamide

C27H30N4O — CID 59040852

IUPAC(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]phenyl]pentanamide
SMILESCC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(CNCc3ccccn3)cc2)c1
InChIInChI=1S/C27H30N4O/c1-20(2)16-26(27(32)31-15-13-28)24-7-5-6-23(17-24)22-11-9-21(10-12-22)18-29-19-25-8-3-4-14-30-25/h3-12,14,17,20,26,29H,15-16,18-19H2,1-2H3,(H,31,32)/t26-/m1/s1
InChIKeyZAFIOYFKQPAQJF-AREMUKBSSA-N
MW426.56 g/mol
LogP4.81
Rot. Bonds10

About (2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]phenyl]pentanamide

(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]phenyl]pentanamide (PubChem CID 59040852) has the molecular formula C27H30N4O and a molecular weight of 426.56 g/mol. Its IUPAC name is (2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]phenyl]pentanamide.

Molecular Properties

Compound Name(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]phenyl]pentanamide
PubChem CID59040852
Molecular FormulaC27H30N4O
Molecular Weight426.56 g/mol
Exact Mass426.24
IUPAC Name(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]phenyl]pentanamide
SMILESCC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(CNCc3ccccn3)cc2)c1
InChIInChI=1S/C27H30N4O/c1-20(2)16-26(27(32)31-15-13-28)24-7-5-6-23(17-24)22-11-9-21(10-12-22)18-29-19-25-8-3-4-14-30-25/h3-12,14,17,20,26,29H,15-16,18-19H2,1-2H3,(H,31,32)/t26-/m1/s1
InChIKeyZAFIOYFKQPAQJF-AREMUKBSSA-N
XLogP4.81
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(cyanomethyl)-2-[3-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]phenyl]-4-methylpentanamide
CID 59040872
N-(cyanomethyl)-4-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]pentanamide
CID 18628717
(2R)-N-(aminomethyl)-2-[3-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]phenyl]-4-methylpentanamide
CID 71124643
N-(cyanomethyl)-4-methyl-2-phenylpentanamide
CID 173145638
2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide
CID 18628809
N-(cyanomethyl)-2-[3-(1H-indol-5-yl)phenyl]-4-methylpentanamide
CID 10154619
tert-butyl N-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]carbamate
CID 18628712
2-[4-[4-[(benzylamino)methyl]phenyl]phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide
CID 22236122
(2R)-2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide
CID 11070333
tert-butyl N-[5-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 18628847
N-(cyanomethyl)-2-[3-(4,5-dichloro-1H-imidazol-2-yl)phenyl]-4-methylpentanamide
CID 18628746
N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]pentanamide
CID 10227006

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]phenyl]pentanamide?
The IUPAC name of (2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]phenyl]pentanamide (CID 59040852) is (2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]phenyl]pentanamide.
What is the SMILES notation for (2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]phenyl]pentanamide?
The canonical SMILES for (2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]phenyl]pentanamide is CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(CNCc3ccccn3)cc2)c1.
What is the InChIKey of (2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]phenyl]pentanamide?
The InChIKey is ZAFIOYFKQPAQJF-AREMUKBSSA-N. The full InChI is InChI=1S/C27H30N4O/c1-20(2)16-26(27(32)31-15-13-28)24-7-5-6-23(17-24)22-11-9-21(10-12-22)18-29-19-25-8-3-4-14-30-25/h3-12,14,17,20,26,29H,15-16,18-19H2,1-2H3,(H,31,32)/t26-/m1/s1.
What are the key properties of (2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]phenyl]pentanamide?
(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]phenyl]pentanamide has a molecular weight of 426.56 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]phenyl]pentanamide is sourced from PubChem (CID 59040852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).