(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanamide iodide

C27H30IN3O2 — CID 87847165

IUPAC(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanamide iodide
SMILESCC(C)C[C@H](OC(c1ccccc1)c1ccc(-c2ccc[n+](C)c2)cc1)C(=O)NCC#N.[I-]
InChIInChI=1S/C27H29N3O2.HI/c1-20(2)18-25(27(31)29-16-15-28)32-26(22-8-5-4-6-9-22)23-13-11-21(12-14-23)24-10-7-17-30(3)19-24;/h4-14,17,19-20,25-26H,16,18H2,1-3H3;1H/t25-,26?;/m0./s1
InChIKeyHUWGRWRNMOLKFI-XZTCEYQHSA-N
MW555.46 g/mol
LogP1.34
Rot. Bonds9

About (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanamide iodide

(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanamide iodide (PubChem CID 87847165) has the molecular formula C27H30IN3O2 and a molecular weight of 555.46 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanamide iodide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanamide iodide
PubChem CID87847165
Molecular FormulaC27H30IN3O2
Molecular Weight555.46 g/mol
Exact Mass555.14
IUPAC Name(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanamide iodide
SMILESCC(C)C[C@H](OC(c1ccccc1)c1ccc(-c2ccc[n+](C)c2)cc1)C(=O)NCC#N.[I-]
InChIInChI=1S/C27H29N3O2.HI/c1-20(2)18-25(27(31)29-16-15-28)32-26(22-8-5-4-6-9-22)23-13-11-21(12-14-23)24-10-7-17-30(3)19-24;/h4-14,17,19-20,25-26H,16,18H2,1-3H3;1H/t25-,26?;/m0./s1
InChIKeyHUWGRWRNMOLKFI-XZTCEYQHSA-N
XLogP1.34
TPSA66.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.46
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanamide
CID 87847166
methyl (2S)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanoate iodide
CID 69473250
(2S)-N-(cyanomethyl)-4-methyl-2-[(R)-[4-(6-methyl-3-pyridinyl)phenyl]-phenylmethoxy]pentanamide
CID 87847756
methyl (2S)-4-methyl-2-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]-phenylmethoxy]pentanoate
CID 69476349
(2S)-N-(cyanomethyl)-4-methyl-2-[(R)-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-phenylmethoxy]pentanamide
CID 10459023
2-[4-[[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxy-phenylmethyl]phenyl]pyridine-4-carboxylic acid
CID 10049763
(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
(2S)-N-(1-cyanocyclopropyl)-2-[[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-phenylmethoxy]-4-methylpentanamide
CID 69470276
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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanamide iodide?
The IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanamide iodide (CID 87847165) is (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanamide iodide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanamide iodide?
The canonical SMILES for (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanamide iodide is CC(C)C[C@H](OC(c1ccccc1)c1ccc(-c2ccc[n+](C)c2)cc1)C(=O)NCC#N.[I-].
What is the InChIKey of (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanamide iodide?
The InChIKey is HUWGRWRNMOLKFI-XZTCEYQHSA-N. The full InChI is InChI=1S/C27H29N3O2.HI/c1-20(2)18-25(27(31)29-16-15-28)32-26(22-8-5-4-6-9-22)23-13-11-21(12-14-23)24-10-7-17-30(3)19-24;/h4-14,17,19-20,25-26H,16,18H2,1-3H3;1H/t25-,26?;/m0./s1.
What are the key properties of (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanamide iodide?
(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanamide iodide has a molecular weight of 555.46 g/mol, XLogP of 1.34, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanamide iodide is sourced from PubChem (CID 87847165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).