benzyl 3-(difluoromethoxy)-2-[[2-[[3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoate

C27H38F4N4O8 — CID 123235425

IUPACbenzyl 3-(difluoromethoxy)-2-[[2-[[3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoate
SMILESCC(C)CC(NC(=O)C(COC(F)F)NC(=O)CN1CCOCC1)C(=O)NC(COC(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C27H38F4N4O8/c1-17(2)12-19(23(37)34-21(16-43-27(30)31)25(39)41-14-18-6-4-3-5-7-18)33-24(38)20(15-42-26(28)29)32-22(36)13-35-8-10-40-11-9-35/h3-7,17,19-21,26-27H,8-16H2,1-2H3,(H,32,36)(H,33,38)(H,34,37)
InChIKeyJDPCDQGUWINSEV-UHFFFAOYSA-N
MW622.61 g/mol
LogP1.04
Rot. Bonds18

About benzyl 3-(difluoromethoxy)-2-[[2-[[3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoate

benzyl 3-(difluoromethoxy)-2-[[2-[[3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoate (PubChem CID 123235425) has the molecular formula C27H38F4N4O8 and a molecular weight of 622.61 g/mol. Its IUPAC name is benzyl 3-(difluoromethoxy)-2-[[2-[[3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl 3-(difluoromethoxy)-2-[[2-[[3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoate
PubChem CID123235425
Molecular FormulaC27H38F4N4O8
Molecular Weight622.61 g/mol
Exact Mass622.26
IUPAC Namebenzyl 3-(difluoromethoxy)-2-[[2-[[3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoate
SMILESCC(C)CC(NC(=O)C(COC(F)F)NC(=O)CN1CCOCC1)C(=O)NC(COC(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C27H38F4N4O8/c1-17(2)12-19(23(37)34-21(16-43-27(30)31)25(39)41-14-18-6-4-3-5-7-18)33-24(38)20(15-42-26(28)29)32-22(36)13-35-8-10-40-11-9-35/h3-7,17,19-21,26-27H,8-16H2,1-2H3,(H,32,36)(H,33,38)(H,34,37)
InChIKeyJDPCDQGUWINSEV-UHFFFAOYSA-N
XLogP1.04
TPSA144.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.61
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoyl]amino]propanoate
CID 118247954
benzyl (2S)-2-[[2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-2-(difluoromethoxysulfanyl)acetyl]amino]-4-methylpentanoate
CID 144576374
benzyl (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-phenylpropanoate
CID 118247689
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
(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-(difluoromethoxy)propanoyl]amino]-3-(difluoromethoxy)propanoyl]amino]-4-methylpentanoate
CID 118288421
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate
CID 90060627
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate;hydrochloride
CID 118276490
(2S)-2-[[(2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 118276478
(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)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoic acid
CID 118673135

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(difluoromethoxy)-2-[[2-[[3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoate?
The IUPAC name of benzyl 3-(difluoromethoxy)-2-[[2-[[3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoate (CID 123235425) is benzyl 3-(difluoromethoxy)-2-[[2-[[3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoate.
What is the SMILES notation for benzyl 3-(difluoromethoxy)-2-[[2-[[3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoate?
The canonical SMILES for benzyl 3-(difluoromethoxy)-2-[[2-[[3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoate is CC(C)CC(NC(=O)C(COC(F)F)NC(=O)CN1CCOCC1)C(=O)NC(COC(F)F)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(difluoromethoxy)-2-[[2-[[3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoate?
The InChIKey is JDPCDQGUWINSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F4N4O8/c1-17(2)12-19(23(37)34-21(16-43-27(30)31)25(39)41-14-18-6-4-3-5-7-18)33-24(38)20(15-42-26(28)29)32-22(36)13-35-8-10-40-11-9-35/h3-7,17,19-21,26-27H,8-16H2,1-2H3,(H,32,36)(H,33,38)(H,34,37).
What are the key properties of benzyl 3-(difluoromethoxy)-2-[[2-[[3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoate?
benzyl 3-(difluoromethoxy)-2-[[2-[[3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoate has a molecular weight of 622.61 g/mol, XLogP of 1.04, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(difluoromethoxy)-2-[[2-[[3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoate is sourced from PubChem (CID 123235425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).