benzyl (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-phenylpropanoate

C26H31F2N3O6 — CID 118247689

IUPACbenzyl (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-phenylpropanoate
SMILESO=C(CN1CCOCC1)N[C@@H](COC(F)F)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H31F2N3O6/c27-26(28)37-18-22(29-23(32)16-31-11-13-35-14-12-31)24(33)30-21(15-19-7-3-1-4-8-19)25(34)36-17-20-9-5-2-6-10-20/h1-10,21-22,26H,11-18H2,(H,29,32)(H,30,33)/t21-,22-/m0/s1
InChIKeyWCBGAIBUUFEJIQ-VXKWHMMOSA-N
MW519.55 g/mol
LogP1.51
Rot. Bonds13

About benzyl (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-phenylpropanoate

benzyl (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-phenylpropanoate (PubChem CID 118247689) has the molecular formula C26H31F2N3O6 and a molecular weight of 519.55 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-phenylpropanoate
PubChem CID118247689
Molecular FormulaC26H31F2N3O6
Molecular Weight519.55 g/mol
Exact Mass519.22
IUPAC Namebenzyl (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-phenylpropanoate
SMILESO=C(CN1CCOCC1)N[C@@H](COC(F)F)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H31F2N3O6/c27-26(28)37-18-22(29-23(32)16-31-11-13-35-14-12-31)24(33)30-21(15-19-7-3-1-4-8-19)25(34)36-17-20-9-5-2-6-10-20/h1-10,21-22,26H,11-18H2,(H,29,32)(H,30,33)/t21-,22-/m0/s1
InChIKeyWCBGAIBUUFEJIQ-VXKWHMMOSA-N
XLogP1.51
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 3-(difluoromethoxy)-2-[[2-[[3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoate
CID 123235425
benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoate
CID 118247954
(2S)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 118276478
benzyl (2S)-2-[[2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-2-(difluoromethoxysulfanyl)acetyl]amino]-4-methylpentanoate
CID 144576374
(2S)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanamide
CID 73054315
(2S)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-methyl-N-[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 118276466
2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methyl-N-[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 140682186
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(difluoromethoxy)propanoyl]amino]-3-(difluoromethoxy)propanoate
CID 118288413
4-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanoyl]amino]butanamide
CID 144576447
benzyl (2S)-4-methyl-2-[[2-[16-[2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetyl]amino]pentanoate
CID 99662039
(2R,5S)-6-(difluoromethoxy)-N-[(2S)-1-(1-methylcyclopropyl)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide
CID 159721091
difluoro(methoxy)methane;formaldehyde;(2S)-2-[(2-morpholin-4-ylacetyl)amino]-N-[1-oxo-1-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]amino]propan-2-yl]-4-phenylbutanamide
CID 144576361

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-phenylpropanoate (CID 118247689) is benzyl (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-phenylpropanoate is O=C(CN1CCOCC1)N[C@@H](COC(F)F)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-phenylpropanoate?
The InChIKey is WCBGAIBUUFEJIQ-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H31F2N3O6/c27-26(28)37-18-22(29-23(32)16-31-11-13-35-14-12-31)24(33)30-21(15-19-7-3-1-4-8-19)25(34)36-17-20-9-5-2-6-10-20/h1-10,21-22,26H,11-18H2,(H,29,32)(H,30,33)/t21-,22-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-phenylpropanoate?
benzyl (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-phenylpropanoate has a molecular weight of 519.55 g/mol, XLogP of 1.51, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 118247689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).