benzyl (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate

C33H40FN5O4S — CID 53236496

IUPACbenzyl (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1csc(-c3ccc(F)cc3)n1)CN2C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C33H40FN5O4S/c1-20(35-5)29(40)37-28(33(2,3)4)31(41)38-16-15-26-27(38)24(17-39(26)32(42)43-18-21-9-7-6-8-10-21)25-19-44-30(36-25)22-11-13-23(34)14-12-22/h6-14,19-20,24,26-28,35H,15-18H2,1-5H3,(H,37,40)/t20-,24+,26+,27+,28+/m0/s1
InChIKeyXAAKDMHAEAKWSO-DEJJHXFESA-N
MW621.78 g/mol
LogP4.79
Rot. Bonds8

About benzyl (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate

benzyl (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate (PubChem CID 53236496) has the molecular formula C33H40FN5O4S and a molecular weight of 621.78 g/mol. Its IUPAC name is benzyl (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Namebenzyl (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
PubChem CID53236496
Molecular FormulaC33H40FN5O4S
Molecular Weight621.78 g/mol
Exact Mass621.28
IUPAC Namebenzyl (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1csc(-c3ccc(F)cc3)n1)CN2C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C33H40FN5O4S/c1-20(35-5)29(40)37-28(33(2,3)4)31(41)38-16-15-26-27(38)24(17-39(26)32(42)43-18-21-9-7-6-8-10-21)25-19-44-30(36-25)22-11-13-23(34)14-12-22/h6-14,19-20,24,26-28,35H,15-18H2,1-5H3,(H,37,40)/t20-,24+,26+,27+,28+/m0/s1
InChIKeyXAAKDMHAEAKWSO-DEJJHXFESA-N
XLogP4.79
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.78
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate with MolForge

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Related Compounds

benzyl (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 52950555
benzyl (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 53236261
(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide
CID 53236722
Benzyl 1-[3,3-dimethyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67216819
Benzyl 1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67216820
benzyl 6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67216853
benzyl 6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67216857
benzyl 6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,5,6,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67216859
tert-butyl N-[(2S)-1-[(3aR,6S,6aR)-6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 68316815
benzyl (3aR,6S,6aR)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 68316816
benzyl (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 68316817
benzyl (3aR,6S,6aR)-6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
CID 68316856

Frequently Asked Questions

What is the IUPAC name of benzyl (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of benzyl (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate (CID 53236496) is benzyl (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for benzyl (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for benzyl (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1csc(-c3ccc(F)cc3)n1)CN2C(=O)OCc1ccccc1)C(C)(C)C.
What is the InChIKey of benzyl (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The InChIKey is XAAKDMHAEAKWSO-DEJJHXFESA-N. The full InChI is InChI=1S/C33H40FN5O4S/c1-20(35-5)29(40)37-28(33(2,3)4)31(41)38-16-15-26-27(38)24(17-39(26)32(42)43-18-21-9-7-6-8-10-21)25-19-44-30(36-25)22-11-13-23(34)14-12-22/h6-14,19-20,24,26-28,35H,15-18H2,1-5H3,(H,37,40)/t20-,24+,26+,27+,28+/m0/s1.
What are the key properties of benzyl (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
benzyl (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 621.78 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 53236496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).