methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1,2-dimethyl-6-oxopyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate

C30H29F5N4O7 — CID 146615203

IUPACmethyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1,2-dimethyl-6-oxopyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2cnc(C)n(C)c2=O)c2c1OCCO2)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
InChIInChI=1S/C30H29F5N4O7/c1-15-36-13-19(28(41)38(15)2)18-5-4-16(25-26(18)46-9-8-45-25)10-22(29(42)43-3)37-27(40)24-20(31)11-17(12-21(24)32)39-6-7-44-14-23(39)30(33,34)35/h4-5,11-13,22-23H,6-10,14H2,1-3H3,(H,37,40)/t22-,23+/m0/s1
InChIKeyXDOMFEKPSPKERQ-XZOQPEGZSA-N
MW652.57 g/mol
LogP3.09
Rot. Bonds7

About methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1,2-dimethyl-6-oxopyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate

methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1,2-dimethyl-6-oxopyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate (PubChem CID 146615203) has the molecular formula C30H29F5N4O7 and a molecular weight of 652.57 g/mol. Its IUPAC name is methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1,2-dimethyl-6-oxopyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1,2-dimethyl-6-oxopyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate
PubChem CID146615203
Molecular FormulaC30H29F5N4O7
Molecular Weight652.57 g/mol
Exact Mass652.20
IUPAC Namemethyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1,2-dimethyl-6-oxopyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2cnc(C)n(C)c2=O)c2c1OCCO2)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
InChIInChI=1S/C30H29F5N4O7/c1-15-36-13-19(28(41)38(15)2)18-5-4-16(25-26(18)46-9-8-45-25)10-22(29(42)43-3)37-27(40)24-20(31)11-17(12-21(24)32)39-6-7-44-14-23(39)30(33,34)35/h4-5,11-13,22-23H,6-10,14H2,1-3H3,(H,37,40)/t22-,23+/m0/s1
InChIKeyXDOMFEKPSPKERQ-XZOQPEGZSA-N
XLogP3.09
TPSA121.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.57
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1,2-dimethyl-6-oxopyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate with MolForge

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Related Compounds

methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate
CID 146614662
methyl (2S)-3-[8-(5-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)imidazo[1,2-a]pyridin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate
CID 146632296
methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxo-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoate
CID 146615077
methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(5-fluoro-4-methylpyrimidin-2-yl)quinolin-5-yl]propanoate
CID 158965394
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(2,6-dimethyl-3-oxopyridazin-4-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid
CID 146614916
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid
CID 146565603
methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methyl-4-(4,5,6-trimethyl-3-oxopyrazin-2-yl)phenyl]propanoate
CID 159592650
2-fluoro-6-methyl-N-[(2S)-1-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]-3-oxopentan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoic acid;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate
CID 158412684
methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate
CID 146961089
methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,5,6-trimethyl-2H-pyrazin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate
CID 146632671
deuterioethane;2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoic acid;methane;methyl (2S)-2-amino-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate
CID 164958044
2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(4,5-dimethylpyrimidin-2-yl)naphthalen-1-yl]propanoic acid
CID 146584683

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1,2-dimethyl-6-oxopyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate?
The IUPAC name of methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1,2-dimethyl-6-oxopyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate (CID 146615203) is methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1,2-dimethyl-6-oxopyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1,2-dimethyl-6-oxopyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1,2-dimethyl-6-oxopyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate is COC(=O)[C@H](Cc1ccc(-c2cnc(C)n(C)c2=O)c2c1OCCO2)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.
What is the InChIKey of methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1,2-dimethyl-6-oxopyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate?
The InChIKey is XDOMFEKPSPKERQ-XZOQPEGZSA-N. The full InChI is InChI=1S/C30H29F5N4O7/c1-15-36-13-19(28(41)38(15)2)18-5-4-16(25-26(18)46-9-8-45-25)10-22(29(42)43-3)37-27(40)24-20(31)11-17(12-21(24)32)39-6-7-44-14-23(39)30(33,34)35/h4-5,11-13,22-23H,6-10,14H2,1-3H3,(H,37,40)/t22-,23+/m0/s1.
What are the key properties of methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1,2-dimethyl-6-oxopyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate?
methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1,2-dimethyl-6-oxopyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate has a molecular weight of 652.57 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1,2-dimethyl-6-oxopyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate is sourced from PubChem (CID 146615203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).