(2S)-N-(cyanomethyl)-4-methyl-2-[(R)-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-phenylmethoxy]pentanamide

C32H38N4O2 — CID 10459023

IUPAC(2S)-N-(cyanomethyl)-4-methyl-2-[(R)-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-phenylmethoxy]pentanamide
SMILESCC(C)C[C@H](O[C@H](c1ccccc1)c1ccc(-c2ccc(N3CCN(C)CC3)cc2)cc1)C(=O)NCC#N
InChIInChI=1S/C32H38N4O2/c1-24(2)23-30(32(37)34-18-17-33)38-31(27-7-5-4-6-8-27)28-11-9-25(10-12-28)26-13-15-29(16-14-26)36-21-19-35(3)20-22-36/h4-16,24,30-31H,18-23H2,1-3H3,(H,34,37)/t30-,31+/m0/s1
InChIKeyLPXLTSRBZBLIGK-IOWSJCHKSA-N
MW510.68 g/mol
LogP5.27
Rot. Bonds10

About (2S)-N-(cyanomethyl)-4-methyl-2-[(R)-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-phenylmethoxy]pentanamide

(2S)-N-(cyanomethyl)-4-methyl-2-[(R)-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-phenylmethoxy]pentanamide (PubChem CID 10459023) has the molecular formula C32H38N4O2 and a molecular weight of 510.68 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-4-methyl-2-[(R)-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-phenylmethoxy]pentanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-4-methyl-2-[(R)-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-phenylmethoxy]pentanamide
PubChem CID10459023
Molecular FormulaC32H38N4O2
Molecular Weight510.68 g/mol
Exact Mass510.30
IUPAC Name(2S)-N-(cyanomethyl)-4-methyl-2-[(R)-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-phenylmethoxy]pentanamide
SMILESCC(C)C[C@H](O[C@H](c1ccccc1)c1ccc(-c2ccc(N3CCN(C)CC3)cc2)cc1)C(=O)NCC#N
InChIInChI=1S/C32H38N4O2/c1-24(2)23-30(32(37)34-18-17-33)38-31(27-7-5-4-6-8-27)28-11-9-25(10-12-28)26-13-15-29(16-14-26)36-21-19-35(3)20-22-36/h4-16,24,30-31H,18-23H2,1-3H3,(H,34,37)/t30-,31+/m0/s1
InChIKeyLPXLTSRBZBLIGK-IOWSJCHKSA-N
XLogP5.27
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 55.27
H-Bond Donors ≤ 51
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-[[4-(1-methylpiperidin-4-yl)phenyl]-phenylmethoxy]pentanamide
CID 87847393
(2S)-N-(cyanomethyl)-4-methyl-2-[(R)-[4-(6-methyl-3-pyridinyl)phenyl]-phenylmethoxy]pentanamide
CID 87847756
(2S)-N-(cyanomethyl)-2-[[4-[(2R)-2-hydroxy-1-methylpiperidin-4-yl]phenyl]-phenylmethoxy]-4-methylpentanamide
CID 90947766
(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanamide iodide
CID 87847165
N-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-piperazin-1-ylphenyl)phenyl]ethoxy]pentanamide
CID 10028453
N-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]phenyl]ethoxy]pentanamide
CID 87953227
2-[4-[[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxy-phenylmethyl]phenyl]pyridine-4-carboxylic acid
CID 10049763
4-[4-[4-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxymethyl]phenyl]phenyl]piperazine-1-carboxylic acid
CID 87715449
N-(cyanomethyl)-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-3-phenylpropanamide
CID 10972182
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 18186666
(2S)-2-[(R)-(4-bromophenyl)-(4-chlorophenyl)methoxy]-N-(cyanomethyl)-4-methylpentanamide
CID 10026746
N-(cyanomethyl)-4-methyl-2-[[2-(4-piperazin-1-ylphenyl)phenyl]methoxy]pentanamide
CID 10223921

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[(R)-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-phenylmethoxy]pentanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[(R)-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-phenylmethoxy]pentanamide (CID 10459023) is (2S)-N-(cyanomethyl)-4-methyl-2-[(R)-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-phenylmethoxy]pentanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-4-methyl-2-[(R)-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-phenylmethoxy]pentanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-4-methyl-2-[(R)-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-phenylmethoxy]pentanamide is CC(C)C[C@H](O[C@H](c1ccccc1)c1ccc(-c2ccc(N3CCN(C)CC3)cc2)cc1)C(=O)NCC#N.
What is the InChIKey of (2S)-N-(cyanomethyl)-4-methyl-2-[(R)-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-phenylmethoxy]pentanamide?
The InChIKey is LPXLTSRBZBLIGK-IOWSJCHKSA-N. The full InChI is InChI=1S/C32H38N4O2/c1-24(2)23-30(32(37)34-18-17-33)38-31(27-7-5-4-6-8-27)28-11-9-25(10-12-28)26-13-15-29(16-14-26)36-21-19-35(3)20-22-36/h4-16,24,30-31H,18-23H2,1-3H3,(H,34,37)/t30-,31+/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-4-methyl-2-[(R)-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-phenylmethoxy]pentanamide?
(2S)-N-(cyanomethyl)-4-methyl-2-[(R)-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-phenylmethoxy]pentanamide has a molecular weight of 510.68 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-4-methyl-2-[(R)-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-phenylmethoxy]pentanamide is sourced from PubChem (CID 10459023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).