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

C36H48F2N4O7 — CID 67606716

IUPACbenzyl 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
SMILESCC(C(=O)NC(C(=O)N1CCC2C1C(COc1ccc(F)c(F)c1)CN2C(=O)OCc1ccccc1)C(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C36H48F2N4O7/c1-22(40(8)33(45)49-36(5,6)7)31(43)39-30(35(2,3)4)32(44)41-17-16-28-29(41)24(21-47-25-14-15-26(37)27(38)18-25)19-42(28)34(46)48-20-23-12-10-9-11-13-23/h9-15,18,22,24,28-30H,16-17,19-21H2,1-8H3,(H,39,43)
InChIKeyHKQAKJQJMQFBSR-UHFFFAOYSA-N
MW686.80 g/mol
LogP5.37
Rot. Bonds9

About 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

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 (PubChem CID 67606716) has the molecular formula C36H48F2N4O7 and a molecular weight of 686.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID67606716
Molecular FormulaC36H48F2N4O7
Molecular Weight686.80 g/mol
Exact Mass686.35
IUPAC Namebenzyl 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
SMILESCC(C(=O)NC(C(=O)N1CCC2C1C(COc1ccc(F)c(F)c1)CN2C(=O)OCc1ccccc1)C(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C36H48F2N4O7/c1-22(40(8)33(45)49-36(5,6)7)31(43)39-30(35(2,3)4)32(44)41-17-16-28-29(41)24(21-47-25-14-15-26(37)27(38)18-25)19-42(28)34(46)48-20-23-12-10-9-11-13-23/h9-15,18,22,24,28-30H,16-17,19-21H2,1-8H3,(H,39,43)
InChIKeyHKQAKJQJMQFBSR-UHFFFAOYSA-N
XLogP5.37
TPSA117.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.80
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C(=O)NC(C(=O)N1CCC2C1C(COc1ccc(F)c(F)c1)CN2C(=O)OCc1ccccc1)C(C)(C)C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is HKQAKJQJMQFBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48F2N4O7/c1-22(40(8)33(45)49-36(5,6)7)31(43)39-30(35(2,3)4)32(44)41-17-16-28-29(41)24(21-47-25-14-15-26(37)27(38)18-25)19-42(28)34(46)48-20-23-12-10-9-11-13-23/h9-15,18,22,24,28-30H,16-17,19-21H2,1-8H3,(H,39,43).
What are the key properties of 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?
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 has a molecular weight of 686.80 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67606716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).