benzyl (4S,5aS,8aR)-4-(2-methylpropyl)-8-[[(1R)-2-(trifluoromethyl)-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]prop-2-enyl]carbamoyl]-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate

C31H43F3N2O8S — CID 168819779

IUPACbenzyl (4S,5aS,8aR)-4-(2-methylpropyl)-8-[[(1R)-2-(trifluoromethyl)-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]prop-2-enyl]carbamoyl]-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate
SMILESC=C([C@@H](NC(=O)C1[C@@H]2OCC[C@@H](CC(C)C)C[C@H]2CN1C(=O)OCc1ccccc1)[C@H]1OC(SC)[C@H](O)[C@H](O)C1O)C(F)(F)F
InChIInChI=1S/C31H43F3N2O8S/c1-16(2)12-19-10-11-42-26-20(13-19)14-36(30(41)43-15-18-8-6-5-7-9-18)22(26)28(40)35-21(17(3)31(32,33)34)27-24(38)23(37)25(39)29(44-27)45-4/h5-9,16,19-27,29,37-39H,3,10-15H2,1-2,4H3,(H,35,40)/t19-,20-,21+,22?,23+,24?,25+,26+,27+,29?/m0/s1
InChIKeyHWUOHLMZRVJQEW-SXFKEKGGSA-N
MW660.75 g/mol
LogP3.24
Rot. Bonds9

About benzyl (4S,5aS,8aR)-4-(2-methylpropyl)-8-[[(1R)-2-(trifluoromethyl)-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]prop-2-enyl]carbamoyl]-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate

benzyl (4S,5aS,8aR)-4-(2-methylpropyl)-8-[[(1R)-2-(trifluoromethyl)-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]prop-2-enyl]carbamoyl]-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate (PubChem CID 168819779) has the molecular formula C31H43F3N2O8S and a molecular weight of 660.75 g/mol. Its IUPAC name is benzyl (4S,5aS,8aR)-4-(2-methylpropyl)-8-[[(1R)-2-(trifluoromethyl)-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]prop-2-enyl]carbamoyl]-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate.

Molecular Properties

Compound Namebenzyl (4S,5aS,8aR)-4-(2-methylpropyl)-8-[[(1R)-2-(trifluoromethyl)-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]prop-2-enyl]carbamoyl]-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate
PubChem CID168819779
Molecular FormulaC31H43F3N2O8S
Molecular Weight660.75 g/mol
Exact Mass660.27
IUPAC Namebenzyl (4S,5aS,8aR)-4-(2-methylpropyl)-8-[[(1R)-2-(trifluoromethyl)-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]prop-2-enyl]carbamoyl]-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate
SMILESC=C([C@@H](NC(=O)C1[C@@H]2OCC[C@@H](CC(C)C)C[C@H]2CN1C(=O)OCc1ccccc1)[C@H]1OC(SC)[C@H](O)[C@H](O)C1O)C(F)(F)F
InChIInChI=1S/C31H43F3N2O8S/c1-16(2)12-19-10-11-42-26-20(13-19)14-36(30(41)43-15-18-8-6-5-7-9-18)22(26)28(40)35-21(17(3)31(32,33)34)27-24(38)23(37)25(39)29(44-27)45-4/h5-9,16,19-27,29,37-39H,3,10-15H2,1-2,4H3,(H,35,40)/t19-,20-,21+,22?,23+,24?,25+,26+,27+,29?/m0/s1
InChIKeyHWUOHLMZRVJQEW-SXFKEKGGSA-N
XLogP3.24
TPSA137.79 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.75
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl (4S,5aS,8aR)-4-(2-methylpropyl)-8-[[(1R)-2-(trifluoromethyl)-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]prop-2-enyl]carbamoyl]-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate with MolForge

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Related Compounds

formyl (4S,5aS,8S,8aR)-8-[[(1R,3R,5Z,8R,9R,10R,11S,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate
CID 170310255
benzyl (2S)-2-[[(2R,3R,4R)-4-hydroxy-3-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-3-prop-2-enoxypropanoate
CID 101053186
tert-butyl (4S,5aS,8S,8aR)-8-[[(1R,2R,4Z,7S,10S)-7-ethynyl-10,13-dihydroxy-11,14-dioxa-8-thiatricyclo[7.4.1.010,12]tetradec-4-en-2-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate
CID 169247197
2-O-benzyl 3-O-methyl (3S,3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 135317961
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
2-O-benzyl 3-O-methyl (3R,3aR,5R,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 135318818
2-O-benzyl 3-O-methyl (3S,3aR,5R,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 141191790
benzyl (3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 46939031
benzyl (2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 67784510
benzyl (2S,3S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate
CID 178102041
(2S,3S,4R)-4-hydroxy-3-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 71294713
dibenzyl 3-hydroxy-4-prop-2-enoxypyrrolidine-1,2-dicarboxylate
CID 123542757

Frequently Asked Questions

What is the IUPAC name of benzyl (4S,5aS,8aR)-4-(2-methylpropyl)-8-[[(1R)-2-(trifluoromethyl)-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]prop-2-enyl]carbamoyl]-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate?
The IUPAC name of benzyl (4S,5aS,8aR)-4-(2-methylpropyl)-8-[[(1R)-2-(trifluoromethyl)-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]prop-2-enyl]carbamoyl]-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate (CID 168819779) is benzyl (4S,5aS,8aR)-4-(2-methylpropyl)-8-[[(1R)-2-(trifluoromethyl)-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]prop-2-enyl]carbamoyl]-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate.
What is the SMILES notation for benzyl (4S,5aS,8aR)-4-(2-methylpropyl)-8-[[(1R)-2-(trifluoromethyl)-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]prop-2-enyl]carbamoyl]-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate?
The canonical SMILES for benzyl (4S,5aS,8aR)-4-(2-methylpropyl)-8-[[(1R)-2-(trifluoromethyl)-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]prop-2-enyl]carbamoyl]-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate is C=C([C@@H](NC(=O)C1[C@@H]2OCC[C@@H](CC(C)C)C[C@H]2CN1C(=O)OCc1ccccc1)[C@H]1OC(SC)[C@H](O)[C@H](O)C1O)C(F)(F)F.
What is the InChIKey of benzyl (4S,5aS,8aR)-4-(2-methylpropyl)-8-[[(1R)-2-(trifluoromethyl)-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]prop-2-enyl]carbamoyl]-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate?
The InChIKey is HWUOHLMZRVJQEW-SXFKEKGGSA-N. The full InChI is InChI=1S/C31H43F3N2O8S/c1-16(2)12-19-10-11-42-26-20(13-19)14-36(30(41)43-15-18-8-6-5-7-9-18)22(26)28(40)35-21(17(3)31(32,33)34)27-24(38)23(37)25(39)29(44-27)45-4/h5-9,16,19-27,29,37-39H,3,10-15H2,1-2,4H3,(H,35,40)/t19-,20-,21+,22?,23+,24?,25+,26+,27+,29?/m0/s1.
What are the key properties of benzyl (4S,5aS,8aR)-4-(2-methylpropyl)-8-[[(1R)-2-(trifluoromethyl)-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]prop-2-enyl]carbamoyl]-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate?
benzyl (4S,5aS,8aR)-4-(2-methylpropyl)-8-[[(1R)-2-(trifluoromethyl)-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]prop-2-enyl]carbamoyl]-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate has a molecular weight of 660.75 g/mol, XLogP of 3.24, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S,5aS,8aR)-4-(2-methylpropyl)-8-[[(1R)-2-(trifluoromethyl)-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]prop-2-enyl]carbamoyl]-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate is sourced from PubChem (CID 168819779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).