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

C36H44F2N4O8 — CID 89488809

IUPACtert-butyl (2S,4S)-4-fluoro-2-[[2-[4-[4-[2-[[(2S,4S)-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-/m0/s1
InChIKeyFUEOFSZQECXJPW-LJWNLINESA-N
MW698.76 g/mol
LogP4.65
Rot. Bonds9

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

tert-butyl (2S,4S)-4-fluoro-2-[[2-[4-[4-[2-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 89488809) has the molecular formula C36H44F2N4O8 and a molecular weight of 698.76 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-fluoro-2-[[2-[4-[4-[2-[[(2S,4S)-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,4S)-4-fluoro-2-[[2-[4-[4-[2-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID89488809
Molecular FormulaC36H44F2N4O8
Molecular Weight698.76 g/mol
Exact Mass698.31
IUPAC Nametert-butyl (2S,4S)-4-fluoro-2-[[2-[4-[4-[2-[[(2S,4S)-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-/m0/s1
InChIKeyFUEOFSZQECXJPW-LJWNLINESA-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,4S)-4-fluoro-2-[[2-[4-[4-[2-[[(2S,4S)-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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Related Compounds

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CID 44383779
Boc-D-Val-Gly-Aib-D-Val-D-Val-D-aIle-Aib-D-Bpa-D-Val-Aib-OMe
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US11066365, Example 176
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(2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-3-methyl-2-[(4-phenylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide
CID 126679446
N-[(2S)-3-(4-benzoylphenyl)-1-[[6-[(2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-1-oxopropan-2-yl]hex-5-ynamide
CID 45268946
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4-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)benzene-1,4-dicarboxamide
CID 44366665
4-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1-N-[(2R)-3-methyl-1-oxo-1-[(2R)-2-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]benzene-1,4-dicarboxamide
CID 44366666
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CID 124037311
(3R,9S,12E,16S)-9-(3-amino-3-oxopropyl)-3-[(4-benzoylphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide
CID 124037312
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CID 24747275

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-fluoro-2-[[2-[4-[4-[2-[[(2S,4S)-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,4S)-4-fluoro-2-[[2-[4-[4-[2-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate (CID 89488809) is tert-butyl (2S,4S)-4-fluoro-2-[[2-[4-[4-[2-[[(2S,4S)-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,4S)-4-fluoro-2-[[2-[4-[4-[2-[[(2S,4S)-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,4S)-4-fluoro-2-[[2-[4-[4-[2-[[(2S,4S)-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,4S)-4-fluoro-2-[[2-[4-[4-[2-[[(2S,4S)-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-LJWNLINESA-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-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-fluoro-2-[[2-[4-[4-[2-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-fluoro-2-[[2-[4-[4-[2-[[(2S,4S)-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,4S)-4-fluoro-2-[[2-[4-[4-[2-[[(2S,4S)-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 89488809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).