tert-butyl 6-(3,4-difluorophenoxy)-1-[3,3-dimethyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]butanoyl]-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-4-carboxylate

C35H44F2N4O7 — CID 67606516

IUPACtert-butyl 6-(3,4-difluorophenoxy)-1-[3,3-dimethyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]butanoyl]-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESCC(C(=O)NC(C(=O)N1CC=C2C1C(Oc1ccc(F)c(F)c1)CN2C(=O)OC(C)(C)C)C(C)(C)C)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C35H44F2N4O7/c1-21(39(8)32(44)46-20-22-12-10-9-11-13-22)30(42)38-29(34(2,3)4)31(43)40-17-16-26-28(40)27(19-41(26)33(45)48-35(5,6)7)47-23-14-15-24(36)25(37)18-23/h9-16,18,21,27-29H,17,19-20H2,1-8H3,(H,38,42)
InChIKeyPENOFOOTXWKCMO-UHFFFAOYSA-N
MW670.75 g/mol
LogP5.25
Rot. Bonds8

About tert-butyl 6-(3,4-difluorophenoxy)-1-[3,3-dimethyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]butanoyl]-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-4-carboxylate

tert-butyl 6-(3,4-difluorophenoxy)-1-[3,3-dimethyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]butanoyl]-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-4-carboxylate (PubChem CID 67606516) has the molecular formula C35H44F2N4O7 and a molecular weight of 670.75 g/mol. Its IUPAC name is tert-butyl 6-(3,4-difluorophenoxy)-1-[3,3-dimethyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]butanoyl]-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(3,4-difluorophenoxy)-1-[3,3-dimethyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]butanoyl]-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-4-carboxylate
PubChem CID67606516
Molecular FormulaC35H44F2N4O7
Molecular Weight670.75 g/mol
Exact Mass670.32
IUPAC Nametert-butyl 6-(3,4-difluorophenoxy)-1-[3,3-dimethyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]butanoyl]-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESCC(C(=O)NC(C(=O)N1CC=C2C1C(Oc1ccc(F)c(F)c1)CN2C(=O)OC(C)(C)C)C(C)(C)C)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C35H44F2N4O7/c1-21(39(8)32(44)46-20-22-12-10-9-11-13-22)30(42)38-29(34(2,3)4)31(43)40-17-16-26-28(40)27(19-41(26)33(45)48-35(5,6)7)47-23-14-15-24(36)25(37)18-23/h9-16,18,21,27-29H,17,19-20H2,1-8H3,(H,38,42)
InChIKeyPENOFOOTXWKCMO-UHFFFAOYSA-N
XLogP5.25
TPSA117.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.75
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(3,4-difluorophenoxy)-1-[3,3-dimethyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]butanoyl]-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of tert-butyl 6-(3,4-difluorophenoxy)-1-[3,3-dimethyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]butanoyl]-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-4-carboxylate (CID 67606516) is tert-butyl 6-(3,4-difluorophenoxy)-1-[3,3-dimethyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]butanoyl]-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for tert-butyl 6-(3,4-difluorophenoxy)-1-[3,3-dimethyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]butanoyl]-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for tert-butyl 6-(3,4-difluorophenoxy)-1-[3,3-dimethyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]butanoyl]-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-4-carboxylate is CC(C(=O)NC(C(=O)N1CC=C2C1C(Oc1ccc(F)c(F)c1)CN2C(=O)OC(C)(C)C)C(C)(C)C)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 6-(3,4-difluorophenoxy)-1-[3,3-dimethyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]butanoyl]-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The InChIKey is PENOFOOTXWKCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F2N4O7/c1-21(39(8)32(44)46-20-22-12-10-9-11-13-22)30(42)38-29(34(2,3)4)31(43)40-17-16-26-28(40)27(19-41(26)33(45)48-35(5,6)7)47-23-14-15-24(36)25(37)18-23/h9-16,18,21,27-29H,17,19-20H2,1-8H3,(H,38,42).
What are the key properties of tert-butyl 6-(3,4-difluorophenoxy)-1-[3,3-dimethyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]butanoyl]-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
tert-butyl 6-(3,4-difluorophenoxy)-1-[3,3-dimethyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]butanoyl]-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 670.75 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(3,4-difluorophenoxy)-1-[3,3-dimethyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]propanoylamino]butanoyl]-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 67606516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).