tert-butyl (2S,3R,6R)-6-[2-[2-fluoro-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethyl]-3-(hydroxymethyl)-2-methylmorpholine-4-carboxylate;1-fluoro-4-[(4-fluorophenyl)methyl]benzene

C39H50F3N3O7 — CID 144871095

IUPACtert-butyl (2S,3R,6R)-6-[2-[2-fluoro-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethyl]-3-(hydroxymethyl)-2-methylmorpholine-4-carboxylate;1-fluoro-4-[(4-fluorophenyl)methyl]benzene
SMILESC[C@@H]1O[C@H](CCc2c(F)cccc2NC(=O)CNC(=O)OC(C)(C)C)CN(C(=O)OC(C)(C)C)[C@@H]1CO.Fc1ccc(Cc2ccc(F)cc2)cc1
InChIInChI=1S/C26H40FN3O7.C13H10F2/c1-16-21(15-31)30(24(34)37-26(5,6)7)14-17(35-16)11-12-18-19(27)9-8-10-20(18)29-22(32)13-28-23(33)36-25(2,3)4;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h8-10,16-17,21,31H,11-15H2,1-7H3,(H,28,33)(H,29,32);1-8H,9H2/t16-,17+,21+;/m0./s1
InChIKeyFFNISXXHGNMYOW-YHEQNEBKSA-N
MW729.84 g/mol
LogP7.16
Rot. Bonds9

About tert-butyl (2S,3R,6R)-6-[2-[2-fluoro-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethyl]-3-(hydroxymethyl)-2-methylmorpholine-4-carboxylate;1-fluoro-4-[(4-fluorophenyl)methyl]benzene

tert-butyl (2S,3R,6R)-6-[2-[2-fluoro-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethyl]-3-(hydroxymethyl)-2-methylmorpholine-4-carboxylate;1-fluoro-4-[(4-fluorophenyl)methyl]benzene (PubChem CID 144871095) has the molecular formula C39H50F3N3O7 and a molecular weight of 729.84 g/mol. Its IUPAC name is tert-butyl (2S,3R,6R)-6-[2-[2-fluoro-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethyl]-3-(hydroxymethyl)-2-methylmorpholine-4-carboxylate;1-fluoro-4-[(4-fluorophenyl)methyl]benzene.

Molecular Properties

Compound Nametert-butyl (2S,3R,6R)-6-[2-[2-fluoro-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethyl]-3-(hydroxymethyl)-2-methylmorpholine-4-carboxylate;1-fluoro-4-[(4-fluorophenyl)methyl]benzene
PubChem CID144871095
Molecular FormulaC39H50F3N3O7
Molecular Weight729.84 g/mol
Exact Mass729.36
IUPAC Nametert-butyl (2S,3R,6R)-6-[2-[2-fluoro-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethyl]-3-(hydroxymethyl)-2-methylmorpholine-4-carboxylate;1-fluoro-4-[(4-fluorophenyl)methyl]benzene
SMILESC[C@@H]1O[C@H](CCc2c(F)cccc2NC(=O)CNC(=O)OC(C)(C)C)CN(C(=O)OC(C)(C)C)[C@@H]1CO.Fc1ccc(Cc2ccc(F)cc2)cc1
InChIInChI=1S/C26H40FN3O7.C13H10F2/c1-16-21(15-31)30(24(34)37-26(5,6)7)14-17(35-16)11-12-18-19(27)9-8-10-20(18)29-22(32)13-28-23(33)36-25(2,3)4;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h8-10,16-17,21,31H,11-15H2,1-7H3,(H,28,33)(H,29,32);1-8H,9H2/t16-,17+,21+;/m0./s1
InChIKeyFFNISXXHGNMYOW-YHEQNEBKSA-N
XLogP7.16
TPSA126.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.84
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S,3R,6R)-6-[2-[2-fluoro-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethyl]-3-(hydroxymethyl)-2-methylmorpholine-4-carboxylate;1-fluoro-4-[(4-fluorophenyl)methyl]benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,6R)-6-[2-[2-fluoro-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethyl]-3-(hydroxymethyl)-2-methylmorpholine-4-carboxylate;1-fluoro-4-[(4-fluorophenyl)methyl]benzene?
The IUPAC name of tert-butyl (2S,3R,6R)-6-[2-[2-fluoro-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethyl]-3-(hydroxymethyl)-2-methylmorpholine-4-carboxylate;1-fluoro-4-[(4-fluorophenyl)methyl]benzene (CID 144871095) is tert-butyl (2S,3R,6R)-6-[2-[2-fluoro-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethyl]-3-(hydroxymethyl)-2-methylmorpholine-4-carboxylate;1-fluoro-4-[(4-fluorophenyl)methyl]benzene.
What is the SMILES notation for tert-butyl (2S,3R,6R)-6-[2-[2-fluoro-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethyl]-3-(hydroxymethyl)-2-methylmorpholine-4-carboxylate;1-fluoro-4-[(4-fluorophenyl)methyl]benzene?
The canonical SMILES for tert-butyl (2S,3R,6R)-6-[2-[2-fluoro-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethyl]-3-(hydroxymethyl)-2-methylmorpholine-4-carboxylate;1-fluoro-4-[(4-fluorophenyl)methyl]benzene is C[C@@H]1O[C@H](CCc2c(F)cccc2NC(=O)CNC(=O)OC(C)(C)C)CN(C(=O)OC(C)(C)C)[C@@H]1CO.Fc1ccc(Cc2ccc(F)cc2)cc1.
What is the InChIKey of tert-butyl (2S,3R,6R)-6-[2-[2-fluoro-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethyl]-3-(hydroxymethyl)-2-methylmorpholine-4-carboxylate;1-fluoro-4-[(4-fluorophenyl)methyl]benzene?
The InChIKey is FFNISXXHGNMYOW-YHEQNEBKSA-N. The full InChI is InChI=1S/C26H40FN3O7.C13H10F2/c1-16-21(15-31)30(24(34)37-26(5,6)7)14-17(35-16)11-12-18-19(27)9-8-10-20(18)29-22(32)13-28-23(33)36-25(2,3)4;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h8-10,16-17,21,31H,11-15H2,1-7H3,(H,28,33)(H,29,32);1-8H,9H2/t16-,17+,21+;/m0./s1.
What are the key properties of tert-butyl (2S,3R,6R)-6-[2-[2-fluoro-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethyl]-3-(hydroxymethyl)-2-methylmorpholine-4-carboxylate;1-fluoro-4-[(4-fluorophenyl)methyl]benzene?
tert-butyl (2S,3R,6R)-6-[2-[2-fluoro-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethyl]-3-(hydroxymethyl)-2-methylmorpholine-4-carboxylate;1-fluoro-4-[(4-fluorophenyl)methyl]benzene has a molecular weight of 729.84 g/mol, XLogP of 7.16, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,6R)-6-[2-[2-fluoro-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethyl]-3-(hydroxymethyl)-2-methylmorpholine-4-carboxylate;1-fluoro-4-[(4-fluorophenyl)methyl]benzene is sourced from PubChem (CID 144871095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).