(2S)-N-(cyanomethyl)-4-methyl-2-[[phenyl-[4-(pyridin-3-ylmethyl)phenyl]methyl]amino]pentanamide

C27H30N4O — CID 87345801

IUPAC(2S)-N-(cyanomethyl)-4-methyl-2-[[phenyl-[4-(pyridin-3-ylmethyl)phenyl]methyl]amino]pentanamide
SMILESCC(C)C[C@H](NC(c1ccccc1)c1ccc(Cc2cccnc2)cc1)C(=O)NCC#N
InChIInChI=1S/C27H30N4O/c1-20(2)17-25(27(32)30-16-14-28)31-26(23-8-4-3-5-9-23)24-12-10-21(11-13-24)18-22-7-6-15-29-19-22/h3-13,15,19-20,25-26,31H,16-18H2,1-2H3,(H,30,32)/t25-,26?/m0/s1
InChIKeyZVKQMPKHJJPBSP-PMCHYTPCSA-N
MW426.56 g/mol
LogP4.41
Rot. Bonds10

About (2S)-N-(cyanomethyl)-4-methyl-2-[[phenyl-[4-(pyridin-3-ylmethyl)phenyl]methyl]amino]pentanamide

(2S)-N-(cyanomethyl)-4-methyl-2-[[phenyl-[4-(pyridin-3-ylmethyl)phenyl]methyl]amino]pentanamide (PubChem CID 87345801) has the molecular formula C27H30N4O and a molecular weight of 426.56 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-4-methyl-2-[[phenyl-[4-(pyridin-3-ylmethyl)phenyl]methyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-4-methyl-2-[[phenyl-[4-(pyridin-3-ylmethyl)phenyl]methyl]amino]pentanamide
PubChem CID87345801
Molecular FormulaC27H30N4O
Molecular Weight426.56 g/mol
Exact Mass426.24
IUPAC Name(2S)-N-(cyanomethyl)-4-methyl-2-[[phenyl-[4-(pyridin-3-ylmethyl)phenyl]methyl]amino]pentanamide
SMILESCC(C)C[C@H](NC(c1ccccc1)c1ccc(Cc2cccnc2)cc1)C(=O)NCC#N
InChIInChI=1S/C27H30N4O/c1-20(2)17-25(27(32)30-16-14-28)31-26(23-8-4-3-5-9-23)24-12-10-21(11-13-24)18-22-7-6-15-29-19-22/h3-13,15,19-20,25-26,31H,16-18H2,1-2H3,(H,30,32)/t25-,26?/m0/s1
InChIKeyZVKQMPKHJJPBSP-PMCHYTPCSA-N
XLogP4.41
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 ≤ 54.41
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

(2S)-2-[[(S)-(4-bromophenyl)-(1,3-thiazol-2-yl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide
CID 59715490
(2S)-N-(cyanomethyl)-2-[[(S)-(4-fluorophenyl)-[4-(4-methylsulfonylphenyl)phenyl]methyl]amino]-4-methylpentanamide
CID 59715505
N-(cyanomethyl)-4-methyl-2-phenylpentanamide
CID 173145638
N,4-dimethyl-2-(pyridin-3-ylmethylamino)pentanamide
CID 43750569
(2S)-4-methyl-2-(2-phenylethylsulfonylamino)-N-(pyridin-3-ylmethyl)pentanamide
CID 110351555
(2S)-2-[[(1S)-1-(4-benzoylphenyl)-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide
CID 23648305
(2S)-N-(cyanomethyl)-4-methyl-2-[[(S)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-thiophen-2-ylmethyl]amino]pentanamide
CID 87345850
N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]amino]pentanamide
CID 91468614
(2S)-2-(2,2-dimethylpropanoylamino)-4-methyl-N-(pyridin-3-ylmethyl)pentanamide
CID 110351478
(2S)-N-(cyanomethyl)-4-methyl-2-[[[4-(4-methylsulfonylphenyl)phenyl]-thiophen-3-ylmethyl]amino]pentanamide
CID 91615072
(2S)-N-(cyanomethyl)-2-[[(S)-furan-2-yl-[4-(4-methylsulfonylphenyl)phenyl]methyl]amino]-4-methylpentanamide
CID 87345171
(2S)-2-[[(S)-(4-bromophenyl)-(2,4-difluorophenyl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide
CID 86590551

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[phenyl-[4-(pyridin-3-ylmethyl)phenyl]methyl]amino]pentanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[phenyl-[4-(pyridin-3-ylmethyl)phenyl]methyl]amino]pentanamide (CID 87345801) is (2S)-N-(cyanomethyl)-4-methyl-2-[[phenyl-[4-(pyridin-3-ylmethyl)phenyl]methyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-4-methyl-2-[[phenyl-[4-(pyridin-3-ylmethyl)phenyl]methyl]amino]pentanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-4-methyl-2-[[phenyl-[4-(pyridin-3-ylmethyl)phenyl]methyl]amino]pentanamide is CC(C)C[C@H](NC(c1ccccc1)c1ccc(Cc2cccnc2)cc1)C(=O)NCC#N.
What is the InChIKey of (2S)-N-(cyanomethyl)-4-methyl-2-[[phenyl-[4-(pyridin-3-ylmethyl)phenyl]methyl]amino]pentanamide?
The InChIKey is ZVKQMPKHJJPBSP-PMCHYTPCSA-N. The full InChI is InChI=1S/C27H30N4O/c1-20(2)17-25(27(32)30-16-14-28)31-26(23-8-4-3-5-9-23)24-12-10-21(11-13-24)18-22-7-6-15-29-19-22/h3-13,15,19-20,25-26,31H,16-18H2,1-2H3,(H,30,32)/t25-,26?/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-4-methyl-2-[[phenyl-[4-(pyridin-3-ylmethyl)phenyl]methyl]amino]pentanamide?
(2S)-N-(cyanomethyl)-4-methyl-2-[[phenyl-[4-(pyridin-3-ylmethyl)phenyl]methyl]amino]pentanamide has a molecular weight of 426.56 g/mol, XLogP of 4.41, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-4-methyl-2-[[phenyl-[4-(pyridin-3-ylmethyl)phenyl]methyl]amino]pentanamide is sourced from PubChem (CID 87345801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).