benzyl 6-[(3,4-difluorophenoxy)methyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate

C32H41F2N3O6 — CID 67505722

IUPACbenzyl 6-[(3,4-difluorophenoxy)methyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESCC(C)(C)OC(=O)NC(C(=O)N1CCC2C1C(COc1ccc(F)c(F)c1)CN2C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C32H41F2N3O6/c1-31(2,3)27(35-29(39)43-32(4,5)6)28(38)36-15-14-25-26(36)21(19-41-22-12-13-23(33)24(34)16-22)17-37(25)30(40)42-18-20-10-8-7-9-11-20/h7-13,16,21,25-27H,14-15,17-19H2,1-6H3,(H,35,39)
InChIKeySUUPLXCPDIZVGH-UHFFFAOYSA-N
MW601.69 g/mol
LogP5.52
Rot. Bonds7

About benzyl 6-[(3,4-difluorophenoxy)methyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate

benzyl 6-[(3,4-difluorophenoxy)methyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate (PubChem CID 67505722) has the molecular formula C32H41F2N3O6 and a molecular weight of 601.69 g/mol. Its IUPAC name is benzyl 6-[(3,4-difluorophenoxy)methyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 6-[(3,4-difluorophenoxy)methyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
PubChem CID67505722
Molecular FormulaC32H41F2N3O6
Molecular Weight601.69 g/mol
Exact Mass601.30
IUPAC Namebenzyl 6-[(3,4-difluorophenoxy)methyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESCC(C)(C)OC(=O)NC(C(=O)N1CCC2C1C(COc1ccc(F)c(F)c1)CN2C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C32H41F2N3O6/c1-31(2,3)27(35-29(39)43-32(4,5)6)28(38)36-15-14-25-26(36)21(19-41-22-12-13-23(33)24(34)16-22)17-37(25)30(40)42-18-20-10-8-7-9-11-20/h7-13,16,21,25-27H,14-15,17-19H2,1-6H3,(H,35,39)
InChIKeySUUPLXCPDIZVGH-UHFFFAOYSA-N
XLogP5.52
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.69
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl 6-[(3,4-difluorophenoxy)methyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate with MolForge

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Related Compounds

benzyl 6-[(3,4-difluorophenoxy)methyl]-1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67606716
benzyl (3aR,6S,6aR)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67891479
tert-butyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aR)-4-(2-aminoacetyl)-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 67891495
benzyl N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 67892108
benzyl N-[1-[6-(3,4-difluorophenoxy)-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 67607614
benzyl (3aR,6S,6aS)-6-(4-fluorophenoxy)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67891498
tert-butyl N-[2-[(3aR,6S,6aS)-1-[3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-oxoethyl]carbamate
CID 70822540
benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aS)-4-acetyl-6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 67891455
benzyl N-[1-[[1-[4-acetyl-6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 67608810
benzyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 54085510
benzyl (3aR,6aR)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 143960726
2-[[1-[6-[(3,4-difluorophenoxy)methyl]-4-(2-oxopropanoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-methylamino]propanamide
CID 67608017

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[(3,4-difluorophenoxy)methyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of benzyl 6-[(3,4-difluorophenoxy)methyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate (CID 67505722) is benzyl 6-[(3,4-difluorophenoxy)methyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for benzyl 6-[(3,4-difluorophenoxy)methyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for benzyl 6-[(3,4-difluorophenoxy)methyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate is CC(C)(C)OC(=O)NC(C(=O)N1CCC2C1C(COc1ccc(F)c(F)c1)CN2C(=O)OCc1ccccc1)C(C)(C)C.
What is the InChIKey of benzyl 6-[(3,4-difluorophenoxy)methyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The InChIKey is SUUPLXCPDIZVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F2N3O6/c1-31(2,3)27(35-29(39)43-32(4,5)6)28(38)36-15-14-25-26(36)21(19-41-22-12-13-23(33)24(34)16-22)17-37(25)30(40)42-18-20-10-8-7-9-11-20/h7-13,16,21,25-27H,14-15,17-19H2,1-6H3,(H,35,39).
What are the key properties of benzyl 6-[(3,4-difluorophenoxy)methyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
benzyl 6-[(3,4-difluorophenoxy)methyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 601.69 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[(3,4-difluorophenoxy)methyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 67505722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).