2-[4-[[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxy-phenylmethyl]phenyl]pyridine-4-carboxylic acid

C27H27N3O4 — CID 10049763

IUPAC2-[4-[[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxy-phenylmethyl]phenyl]pyridine-4-carboxylic acid
SMILESCC(C)C[C@H](OC(c1ccccc1)c1ccc(-c2cc(C(=O)O)ccn2)cc1)C(=O)NCC#N
InChIInChI=1S/C27H27N3O4/c1-18(2)16-24(26(31)30-15-13-28)34-25(20-6-4-3-5-7-20)21-10-8-19(9-11-21)23-17-22(27(32)33)12-14-29-23/h3-12,14,17-18,24-25H,15-16H2,1-2H3,(H,30,31)(H,32,33)/t24-,25?/m0/s1
InChIKeyIBHHNWJBBVTOIA-SKCDSABHSA-N
MW457.53 g/mol
LogP4.61
Rot. Bonds10

About 2-[4-[[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxy-phenylmethyl]phenyl]pyridine-4-carboxylic acid

2-[4-[[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxy-phenylmethyl]phenyl]pyridine-4-carboxylic acid (PubChem CID 10049763) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-[4-[[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxy-phenylmethyl]phenyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxy-phenylmethyl]phenyl]pyridine-4-carboxylic acid
PubChem CID10049763
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name2-[4-[[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxy-phenylmethyl]phenyl]pyridine-4-carboxylic acid
SMILESCC(C)C[C@H](OC(c1ccccc1)c1ccc(-c2cc(C(=O)O)ccn2)cc1)C(=O)NCC#N
InChIInChI=1S/C27H27N3O4/c1-18(2)16-24(26(31)30-15-13-28)34-25(20-6-4-3-5-7-20)21-10-8-19(9-11-21)23-17-22(27(32)33)12-14-29-23/h3-12,14,17-18,24-25H,15-16H2,1-2H3,(H,30,31)(H,32,33)/t24-,25?/m0/s1
InChIKeyIBHHNWJBBVTOIA-SKCDSABHSA-N
XLogP4.61
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(cyanomethyl)-4-methyl-2-[(R)-[4-(6-methyl-3-pyridinyl)phenyl]-phenylmethoxy]pentanamide
CID 87847756
(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanamide iodide
CID 87847165
(2S)-N-(cyanomethyl)-4-methyl-2-[(R)-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-phenylmethoxy]pentanamide
CID 10459023
(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanamide
CID 87847166
(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpiperidin-4-yl)phenyl]-phenylmethoxy]pentanamide
CID 87847393
(2S)-2-[(R)-(4-bromophenyl)-(4-chlorophenyl)methoxy]-N-(cyanomethyl)-4-methylpentanamide
CID 10026746
(2S)-N-(cyanomethyl)-2-[[4-[(2R)-2-hydroxy-1-methylpiperidin-4-yl]phenyl]-phenylmethoxy]-4-methylpentanamide
CID 90947766
methyl (2S)-4-methyl-2-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]-phenylmethoxy]pentanoate
CID 69476349
2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-4-carboxylic acid
CID 11616351
N-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethoxy]pentanamide
CID 87951733
N-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethoxy]pentanamide
CID 10095299
N-(cyanomethyl)-4-methyl-2-phenylpentanamide
CID 173145638

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxy-phenylmethyl]phenyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[4-[[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxy-phenylmethyl]phenyl]pyridine-4-carboxylic acid (CID 10049763) is 2-[4-[[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxy-phenylmethyl]phenyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[4-[[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxy-phenylmethyl]phenyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[4-[[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxy-phenylmethyl]phenyl]pyridine-4-carboxylic acid is CC(C)C[C@H](OC(c1ccccc1)c1ccc(-c2cc(C(=O)O)ccn2)cc1)C(=O)NCC#N.
What is the InChIKey of 2-[4-[[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxy-phenylmethyl]phenyl]pyridine-4-carboxylic acid?
The InChIKey is IBHHNWJBBVTOIA-SKCDSABHSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-18(2)16-24(26(31)30-15-13-28)34-25(20-6-4-3-5-7-20)21-10-8-19(9-11-21)23-17-22(27(32)33)12-14-29-23/h3-12,14,17-18,24-25H,15-16H2,1-2H3,(H,30,31)(H,32,33)/t24-,25?/m0/s1.
What are the key properties of 2-[4-[[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxy-phenylmethyl]phenyl]pyridine-4-carboxylic acid?
2-[4-[[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxy-phenylmethyl]phenyl]pyridine-4-carboxylic acid has a molecular weight of 457.53 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxy-phenylmethyl]phenyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 10049763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).