methyl 3-[[(2R)-2-cyano-2-[[(2S)-4-methyl-2-(morpholine-4-carbonylamino)pentanoyl]amino]ethoxy]methyl]benzoate

C23H32N4O6 — CID 59891493

IUPACmethyl 3-[[(2R)-2-cyano-2-[[(2S)-4-methyl-2-(morpholine-4-carbonylamino)pentanoyl]amino]ethoxy]methyl]benzoate
SMILESCOC(=O)c1cccc(COC[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)N2CCOCC2)c1
InChIInChI=1S/C23H32N4O6/c1-16(2)11-20(26-23(30)27-7-9-32-10-8-27)21(28)25-19(13-24)15-33-14-17-5-4-6-18(12-17)22(29)31-3/h4-6,12,16,19-20H,7-11,14-15H2,1-3H3,(H,25,28)(H,26,30)/t19-,20+/m1/s1
InChIKeyBMBGSNADERDSTM-UXHICEINSA-N
MW460.53 g/mol
LogP1.45
Rot. Bonds10

About methyl 3-[[(2R)-2-cyano-2-[[(2S)-4-methyl-2-(morpholine-4-carbonylamino)pentanoyl]amino]ethoxy]methyl]benzoate

methyl 3-[[(2R)-2-cyano-2-[[(2S)-4-methyl-2-(morpholine-4-carbonylamino)pentanoyl]amino]ethoxy]methyl]benzoate (PubChem CID 59891493) has the molecular formula C23H32N4O6 and a molecular weight of 460.53 g/mol. Its IUPAC name is methyl 3-[[(2R)-2-cyano-2-[[(2S)-4-methyl-2-(morpholine-4-carbonylamino)pentanoyl]amino]ethoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2R)-2-cyano-2-[[(2S)-4-methyl-2-(morpholine-4-carbonylamino)pentanoyl]amino]ethoxy]methyl]benzoate
PubChem CID59891493
Molecular FormulaC23H32N4O6
Molecular Weight460.53 g/mol
Exact Mass460.23
IUPAC Namemethyl 3-[[(2R)-2-cyano-2-[[(2S)-4-methyl-2-(morpholine-4-carbonylamino)pentanoyl]amino]ethoxy]methyl]benzoate
SMILESCOC(=O)c1cccc(COC[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)N2CCOCC2)c1
InChIInChI=1S/C23H32N4O6/c1-16(2)11-20(26-23(30)27-7-9-32-10-8-27)21(28)25-19(13-24)15-33-14-17-5-4-6-18(12-17)22(29)31-3/h4-6,12,16,19-20H,7-11,14-15H2,1-3H3,(H,25,28)(H,26,30)/t19-,20+/m1/s1
InChIKeyBMBGSNADERDSTM-UXHICEINSA-N
XLogP1.45
TPSA129.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[(2R)-2-cyano-2-[[(2S)-4-methyl-2-(morpholine-4-carbonylamino)pentanoyl]amino]ethoxy]methyl]benzoate with MolForge

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Related Compounds

N-[(2S)-1-[[(1R)-2-[(2-chlorophenyl)methoxy]-1-cyanoethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 11732856
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
benzyl N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 23648421
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
[1-[(1-cyano-2-phenylmethoxyethyl)amino]-4-methyl-1-oxopentan-2-yl] naphthalene-2-carboxylate
CID 23589346
[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4,5,5-tetramethyl-1-oxohexan-2-yl] morpholine-4-carboxylate
CID 58582083
N-(1-cyano-2-phenylmethoxyethyl)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanamide
CID 21339392
(2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanamide
CID 59891497
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
methyl 2-(morpholine-4-carbonylamino)-3-phenylpropanoate
CID 3297862

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R)-2-cyano-2-[[(2S)-4-methyl-2-(morpholine-4-carbonylamino)pentanoyl]amino]ethoxy]methyl]benzoate?
The IUPAC name of methyl 3-[[(2R)-2-cyano-2-[[(2S)-4-methyl-2-(morpholine-4-carbonylamino)pentanoyl]amino]ethoxy]methyl]benzoate (CID 59891493) is methyl 3-[[(2R)-2-cyano-2-[[(2S)-4-methyl-2-(morpholine-4-carbonylamino)pentanoyl]amino]ethoxy]methyl]benzoate.
What is the SMILES notation for methyl 3-[[(2R)-2-cyano-2-[[(2S)-4-methyl-2-(morpholine-4-carbonylamino)pentanoyl]amino]ethoxy]methyl]benzoate?
The canonical SMILES for methyl 3-[[(2R)-2-cyano-2-[[(2S)-4-methyl-2-(morpholine-4-carbonylamino)pentanoyl]amino]ethoxy]methyl]benzoate is COC(=O)c1cccc(COC[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)N2CCOCC2)c1.
What is the InChIKey of methyl 3-[[(2R)-2-cyano-2-[[(2S)-4-methyl-2-(morpholine-4-carbonylamino)pentanoyl]amino]ethoxy]methyl]benzoate?
The InChIKey is BMBGSNADERDSTM-UXHICEINSA-N. The full InChI is InChI=1S/C23H32N4O6/c1-16(2)11-20(26-23(30)27-7-9-32-10-8-27)21(28)25-19(13-24)15-33-14-17-5-4-6-18(12-17)22(29)31-3/h4-6,12,16,19-20H,7-11,14-15H2,1-3H3,(H,25,28)(H,26,30)/t19-,20+/m1/s1.
What are the key properties of methyl 3-[[(2R)-2-cyano-2-[[(2S)-4-methyl-2-(morpholine-4-carbonylamino)pentanoyl]amino]ethoxy]methyl]benzoate?
methyl 3-[[(2R)-2-cyano-2-[[(2S)-4-methyl-2-(morpholine-4-carbonylamino)pentanoyl]amino]ethoxy]methyl]benzoate has a molecular weight of 460.53 g/mol, XLogP of 1.45, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R)-2-cyano-2-[[(2S)-4-methyl-2-(morpholine-4-carbonylamino)pentanoyl]amino]ethoxy]methyl]benzoate is sourced from PubChem (CID 59891493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).