2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethylamino]butan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C35H44F2N6O7 — CID 135434941

IUPAC2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethylamino]butan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)COC(=O)N[C@H](C(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1ccc(-c2noc(=O)[nH]2)cc1)C(C)C
InChIInChI=1S/C35H44F2N6O7/c1-20(2)19-49-34(47)40-29(21(3)4)33(46)43-18-25(23-8-6-5-7-9-23)16-27(43)32(45)39-26(17-28(36)37)31(44)38-15-14-22-10-12-24(13-11-22)30-41-35(48)50-42-30/h5-13,20-21,25-29H,14-19H2,1-4H3,(H,38,44)(H,39,45)(H,40,47)(H,41,42,48)/t25-,26+,27+,29+/m1/s1
InChIKeyIUIOLHXWVYRSJO-COROXYKFSA-N
MW698.77 g/mol
LogP3.62
Rot. Bonds15

About 2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethylamino]butan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethylamino]butan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 135434941) has the molecular formula C35H44F2N6O7 and a molecular weight of 698.77 g/mol. Its IUPAC name is 2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethylamino]butan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethylamino]butan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID135434941
Molecular FormulaC35H44F2N6O7
Molecular Weight698.77 g/mol
Exact Mass698.32
IUPAC Name2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethylamino]butan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)COC(=O)N[C@H](C(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1ccc(-c2noc(=O)[nH]2)cc1)C(C)C
InChIInChI=1S/C35H44F2N6O7/c1-20(2)19-49-34(47)40-29(21(3)4)33(46)43-18-25(23-8-6-5-7-9-23)16-27(43)32(45)39-26(17-28(36)37)31(44)38-15-14-22-10-12-24(13-11-22)30-41-35(48)50-42-30/h5-13,20-21,25-29H,14-19H2,1-4H3,(H,38,44)(H,39,45)(H,40,47)(H,41,42,48)/t25-,26+,27+,29+/m1/s1
InChIKeyIUIOLHXWVYRSJO-COROXYKFSA-N
XLogP3.62
TPSA175.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.77
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethylamino]butan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethylamino]butan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of 2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethylamino]butan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 135434941) is 2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethylamino]butan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethylamino]butan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for 2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethylamino]butan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)COC(=O)N[C@H](C(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1ccc(-c2noc(=O)[nH]2)cc1)C(C)C.
What is the InChIKey of 2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethylamino]butan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is IUIOLHXWVYRSJO-COROXYKFSA-N. The full InChI is InChI=1S/C35H44F2N6O7/c1-20(2)19-49-34(47)40-29(21(3)4)33(46)43-18-25(23-8-6-5-7-9-23)16-27(43)32(45)39-26(17-28(36)37)31(44)38-15-14-22-10-12-24(13-11-22)30-41-35(48)50-42-30/h5-13,20-21,25-29H,14-19H2,1-4H3,(H,38,44)(H,39,45)(H,40,47)(H,41,42,48)/t25-,26+,27+,29+/m1/s1.
What are the key properties of 2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethylamino]butan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethylamino]butan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 698.77 g/mol, XLogP of 3.62, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethylamino]butan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 135434941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).