N-[(2S)-1-[[(1R)-2-[(2-chlorophenyl)methoxy]-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide

C21H29ClN4O4 — CID 11732856

IUPACN-[(2S)-1-[[(1R)-2-[(2-chlorophenyl)methoxy]-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
SMILESCC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)COCc1ccccc1Cl
InChIInChI=1S/C21H29ClN4O4/c1-15(2)11-19(25-21(28)26-7-9-29-10-8-26)20(27)24-17(12-23)14-30-13-16-5-3-4-6-18(16)22/h3-6,15,17,19H,7-11,13-14H2,1-2H3,(H,24,27)(H,25,28)/t17-,19+/m1/s1
InChIKeyNUNZKHGTGVEOGX-MJGOQNOKSA-N
MW436.94 g/mol
LogP2.32
Rot. Bonds9

About N-[(2S)-1-[[(1R)-2-[(2-chlorophenyl)methoxy]-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide

N-[(2S)-1-[[(1R)-2-[(2-chlorophenyl)methoxy]-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide (PubChem CID 11732856) has the molecular formula C21H29ClN4O4 and a molecular weight of 436.94 g/mol. Its IUPAC name is N-[(2S)-1-[[(1R)-2-[(2-chlorophenyl)methoxy]-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1R)-2-[(2-chlorophenyl)methoxy]-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
PubChem CID11732856
Molecular FormulaC21H29ClN4O4
Molecular Weight436.94 g/mol
Exact Mass436.19
IUPAC NameN-[(2S)-1-[[(1R)-2-[(2-chlorophenyl)methoxy]-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
SMILESCC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)COCc1ccccc1Cl
InChIInChI=1S/C21H29ClN4O4/c1-15(2)11-19(25-21(28)26-7-9-29-10-8-26)20(27)24-17(12-23)14-30-13-16-5-3-4-6-18(16)22/h3-6,15,17,19H,7-11,13-14H2,1-2H3,(H,24,27)(H,25,28)/t17-,19+/m1/s1
InChIKeyNUNZKHGTGVEOGX-MJGOQNOKSA-N
XLogP2.32
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[(2R)-2-cyano-2-[[(2S)-4-methyl-2-(morpholine-4-carbonylamino)pentanoyl]amino]ethoxy]methyl]benzoate
CID 59891493
N-[(2S)-1-[[(1S)-1-cyano-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 11810830
N-[(2S)-1-[[(1S)-1-cyano-2-thiophen-2-ylethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 90844724
N-[(2S)-1-[[(1S)-1-cyanobutyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 70077523
[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate
CID 58582044
benzyl N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 23648421
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N-[1-(2-chlorophenyl)ethyl]morpholine-4-carboxamide
CID 115575696
N-[(2S)-1-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 11142841
1-chloro-2-(2-methylpropoxymethyl)benzene
CID 123441834
[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
CID 10159329
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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1R)-2-[(2-chlorophenyl)methoxy]-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-1-[[(1R)-2-[(2-chlorophenyl)methoxy]-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide (CID 11732856) is N-[(2S)-1-[[(1R)-2-[(2-chlorophenyl)methoxy]-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(1R)-2-[(2-chlorophenyl)methoxy]-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(1R)-2-[(2-chlorophenyl)methoxy]-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide is CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)COCc1ccccc1Cl.
What is the InChIKey of N-[(2S)-1-[[(1R)-2-[(2-chlorophenyl)methoxy]-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
The InChIKey is NUNZKHGTGVEOGX-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H29ClN4O4/c1-15(2)11-19(25-21(28)26-7-9-29-10-8-26)20(27)24-17(12-23)14-30-13-16-5-3-4-6-18(16)22/h3-6,15,17,19H,7-11,13-14H2,1-2H3,(H,24,27)(H,25,28)/t17-,19+/m1/s1.
What are the key properties of N-[(2S)-1-[[(1R)-2-[(2-chlorophenyl)methoxy]-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide?
N-[(2S)-1-[[(1R)-2-[(2-chlorophenyl)methoxy]-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide has a molecular weight of 436.94 g/mol, XLogP of 2.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1R)-2-[(2-chlorophenyl)methoxy]-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 11732856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).