methyl 2-[(2R)-2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate

C35H39F3N4O12 — CID 67222625

IUPACmethyl 2-[(2R)-2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(OC(F)(F)F)ccc1N1CCO[C@H]([C@@H](OC(C)=O)C(=O)Nc2ccc(C#N)c(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)C1=O
InChIInChI=1S/C35H39F3N4O12/c1-19(43)51-26(27-29(45)41(13-14-50-27)25-12-11-23(52-35(36,37)38)16-24(25)30(46)49-8)28(44)40-22-10-9-20(17-39)21(15-22)18-42(31(47)53-33(2,3)4)32(48)54-34(5,6)7/h9-12,15-16,26-27H,13-14,18H2,1-8H3,(H,40,44)/t26-,27-/m1/s1
InChIKeyQPXZABHMPAWJKB-KAYWLYCHSA-N
MW764.71 g/mol
LogP5.22
Rot. Bonds9

About methyl 2-[(2R)-2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate

methyl 2-[(2R)-2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate (PubChem CID 67222625) has the molecular formula C35H39F3N4O12 and a molecular weight of 764.71 g/mol. Its IUPAC name is methyl 2-[(2R)-2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-[(2R)-2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate
PubChem CID67222625
Molecular FormulaC35H39F3N4O12
Molecular Weight764.71 g/mol
Exact Mass764.25
IUPAC Namemethyl 2-[(2R)-2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(OC(F)(F)F)ccc1N1CCO[C@H]([C@@H](OC(C)=O)C(=O)Nc2ccc(C#N)c(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)C1=O
InChIInChI=1S/C35H39F3N4O12/c1-19(43)51-26(27-29(45)41(13-14-50-27)25-12-11-23(52-35(36,37)38)16-24(25)30(46)49-8)28(44)40-22-10-9-20(17-39)21(15-22)18-42(31(47)53-33(2,3)4)32(48)54-34(5,6)7/h9-12,15-16,26-27H,13-14,18H2,1-8H3,(H,40,44)/t26-,27-/m1/s1
InChIKeyQPXZABHMPAWJKB-KAYWLYCHSA-N
XLogP5.22
TPSA200.10 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.71
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-[(2R)-2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 2-[(2R)-2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate (CID 67222625) is methyl 2-[(2R)-2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 2-[(2R)-2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 2-[(2R)-2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate is COC(=O)c1cc(OC(F)(F)F)ccc1N1CCO[C@H]([C@@H](OC(C)=O)C(=O)Nc2ccc(C#N)c(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)C1=O.
What is the InChIKey of methyl 2-[(2R)-2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate?
The InChIKey is QPXZABHMPAWJKB-KAYWLYCHSA-N. The full InChI is InChI=1S/C35H39F3N4O12/c1-19(43)51-26(27-29(45)41(13-14-50-27)25-12-11-23(52-35(36,37)38)16-24(25)30(46)49-8)28(44)40-22-10-9-20(17-39)21(15-22)18-42(31(47)53-33(2,3)4)32(48)54-34(5,6)7/h9-12,15-16,26-27H,13-14,18H2,1-8H3,(H,40,44)/t26-,27-/m1/s1.
What are the key properties of methyl 2-[(2R)-2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate?
methyl 2-[(2R)-2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate has a molecular weight of 764.71 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R)-2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate is sourced from PubChem (CID 67222625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).