tert-butyl (2S,4R)-4-fluoro-2-[[2-[4-[4-[2-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate

C36H44F2N4O8 — CID 89488811

IUPACtert-butyl (2S,4R)-4-fluoro-2-[[2-[4-[4-[2-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NCC(=O)c1ccc(-c2ccc(C(=O)CNC(=O)[C@@H]3C[C@@H](F)CN3C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C36H44F2N4O8/c1-35(2,3)49-33(47)41-19-25(37)15-27(41)31(45)39-17-29(43)23-11-7-21(8-12-23)22-9-13-24(14-10-22)30(44)18-40-32(46)28-16-26(38)20-42(28)34(48)50-36(4,5)6/h7-14,25-28H,15-20H2,1-6H3,(H,39,45)(H,40,46)/t25-,26-,27+,28+/m1/s1
InChIKeyFUEOFSZQECXJPW-VIJSPRBVSA-N
MW698.76 g/mol
LogP4.65
Rot. Bonds9

About tert-butyl (2S,4R)-4-fluoro-2-[[2-[4-[4-[2-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-fluoro-2-[[2-[4-[4-[2-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 89488811) has the molecular formula C36H44F2N4O8 and a molecular weight of 698.76 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-fluoro-2-[[2-[4-[4-[2-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-fluoro-2-[[2-[4-[4-[2-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID89488811
Molecular FormulaC36H44F2N4O8
Molecular Weight698.76 g/mol
Exact Mass698.31
IUPAC Nametert-butyl (2S,4R)-4-fluoro-2-[[2-[4-[4-[2-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NCC(=O)c1ccc(-c2ccc(C(=O)CNC(=O)[C@@H]3C[C@@H](F)CN3C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C36H44F2N4O8/c1-35(2,3)49-33(47)41-19-25(37)15-27(41)31(45)39-17-29(43)23-11-7-21(8-12-23)22-9-13-24(14-10-22)30(44)18-40-32(46)28-16-26(38)20-42(28)34(48)50-36(4,5)6/h7-14,25-28H,15-20H2,1-6H3,(H,39,45)(H,40,46)/t25-,26-,27+,28+/m1/s1
InChIKeyFUEOFSZQECXJPW-VIJSPRBVSA-N
XLogP4.65
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.76
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S,4R)-4-fluoro-2-[[2-[4-[4-[2-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[[2-[4-[4-[2-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[[2-[4-[4-[2-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate (CID 89488811) is tert-butyl (2S,4R)-4-fluoro-2-[[2-[4-[4-[2-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-fluoro-2-[[2-[4-[4-[2-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-fluoro-2-[[2-[4-[4-[2-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NCC(=O)c1ccc(-c2ccc(C(=O)CNC(=O)[C@@H]3C[C@@H](F)CN3C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl (2S,4R)-4-fluoro-2-[[2-[4-[4-[2-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is FUEOFSZQECXJPW-VIJSPRBVSA-N. The full InChI is InChI=1S/C36H44F2N4O8/c1-35(2,3)49-33(47)41-19-25(37)15-27(41)31(45)39-17-29(43)23-11-7-21(8-12-23)22-9-13-24(14-10-22)30(44)18-40-32(46)28-16-26(38)20-42(28)34(48)50-36(4,5)6/h7-14,25-28H,15-20H2,1-6H3,(H,39,45)(H,40,46)/t25-,26-,27+,28+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-fluoro-2-[[2-[4-[4-[2-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-fluoro-2-[[2-[4-[4-[2-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 698.76 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-fluoro-2-[[2-[4-[4-[2-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 89488811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).