[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4,5,5-tetramethyl-1-oxohexan-2-yl] morpholine-4-carboxylate

C25H37N3O5 — CID 58582083

IUPAC[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4,5,5-tetramethyl-1-oxohexan-2-yl] morpholine-4-carboxylate
SMILESCC(C)(C)C(C)(C)C[C@H](OC(=O)N1CCOCC1)C(=O)N[C@H](C#N)COCc1ccccc1
InChIInChI=1S/C25H37N3O5/c1-24(2,3)25(4,5)15-21(33-23(30)28-11-13-31-14-12-28)22(29)27-20(16-26)18-32-17-19-9-7-6-8-10-19/h6-10,20-21H,11-15,17-18H2,1-5H3,(H,27,29)/t20-,21+/m1/s1
InChIKeyFMNDVFSCAPWDBS-RTWAWAEBSA-N
MW459.59 g/mol
LogP3.51
Rot. Bonds9

About [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4,5,5-tetramethyl-1-oxohexan-2-yl] morpholine-4-carboxylate

[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4,5,5-tetramethyl-1-oxohexan-2-yl] morpholine-4-carboxylate (PubChem CID 58582083) has the molecular formula C25H37N3O5 and a molecular weight of 459.59 g/mol. Its IUPAC name is [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4,5,5-tetramethyl-1-oxohexan-2-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4,5,5-tetramethyl-1-oxohexan-2-yl] morpholine-4-carboxylate
PubChem CID58582083
Molecular FormulaC25H37N3O5
Molecular Weight459.59 g/mol
Exact Mass459.27
IUPAC Name[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4,5,5-tetramethyl-1-oxohexan-2-yl] morpholine-4-carboxylate
SMILESCC(C)(C)C(C)(C)C[C@H](OC(=O)N1CCOCC1)C(=O)N[C@H](C#N)COCc1ccccc1
InChIInChI=1S/C25H37N3O5/c1-24(2,3)25(4,5)15-21(33-23(30)28-11-13-31-14-12-28)22(29)27-20(16-26)18-32-17-19-9-7-6-8-10-19/h6-10,20-21H,11-15,17-18H2,1-5H3,(H,27,29)/t20-,21+/m1/s1
InChIKeyFMNDVFSCAPWDBS-RTWAWAEBSA-N
XLogP3.51
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4,5,5-tetramethyl-1-oxohexan-2-yl] morpholine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate
CID 58582044
[1-[(1-cyano-1-phenylmethoxyethyl)amino]-4,4-dimethyl-1-oxopentan-2-yl] morpholine-4-carboxylate
CID 68830432
[1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4-difluoro-1-oxobutan-2-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 162543066
N-[(2S)-1-[[(1R)-2-[(2-chlorophenyl)methoxy]-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 11732856
[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
CID 10159329
methyl 3-[[(2R)-2-cyano-2-[[(2S)-4-methyl-2-(morpholine-4-carbonylamino)pentanoyl]amino]ethoxy]methyl]benzoate
CID 59891493
[(1S)-2-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-1-(2,2-dimethylcyclopropyl)-2-oxoethyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10226552
[4,4-dimethyl-1-oxo-1-[(3-oxo-1-phenylmethoxycarbonylazepan-4-yl)amino]pentan-2-yl] morpholine-4-carboxylate
CID 10228960
[1-[(1-cyano-2-phenylmethoxyethyl)amino]-4-methyl-1-oxopentan-2-yl] naphthalene-2-carboxylate
CID 23589346
[1-[(1-cyano-1-phenylmethoxyethyl)amino]-3-(2,3-dihydro-1H-inden-1-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate
CID 68829283
N-[(2S)-1-[[(1S)-1-cyanobutyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 70077523
[1-[(1-cyano-1-phenylmethoxyethyl)amino]-3-(4,8-dimethylspiro[2.5]octan-6-yl)-1-oxopropan-2-yl] morpholine-4-carboxylate
CID 68833474

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4,5,5-tetramethyl-1-oxohexan-2-yl] morpholine-4-carboxylate?
The IUPAC name of [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4,5,5-tetramethyl-1-oxohexan-2-yl] morpholine-4-carboxylate (CID 58582083) is [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4,5,5-tetramethyl-1-oxohexan-2-yl] morpholine-4-carboxylate.
What is the SMILES notation for [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4,5,5-tetramethyl-1-oxohexan-2-yl] morpholine-4-carboxylate?
The canonical SMILES for [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4,5,5-tetramethyl-1-oxohexan-2-yl] morpholine-4-carboxylate is CC(C)(C)C(C)(C)C[C@H](OC(=O)N1CCOCC1)C(=O)N[C@H](C#N)COCc1ccccc1.
What is the InChIKey of [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4,5,5-tetramethyl-1-oxohexan-2-yl] morpholine-4-carboxylate?
The InChIKey is FMNDVFSCAPWDBS-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H37N3O5/c1-24(2,3)25(4,5)15-21(33-23(30)28-11-13-31-14-12-28)22(29)27-20(16-26)18-32-17-19-9-7-6-8-10-19/h6-10,20-21H,11-15,17-18H2,1-5H3,(H,27,29)/t20-,21+/m1/s1.
What are the key properties of [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4,5,5-tetramethyl-1-oxohexan-2-yl] morpholine-4-carboxylate?
[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4,5,5-tetramethyl-1-oxohexan-2-yl] morpholine-4-carboxylate has a molecular weight of 459.59 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4,5,5-tetramethyl-1-oxohexan-2-yl] morpholine-4-carboxylate is sourced from PubChem (CID 58582083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).