tert-butyl 6-(3,4-difluorophenoxy)-1-[3,3-dimethyl-2-[2-[(2-oxo-2-phenylmethoxyethyl)amino]propanoylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate

C35H46F2N4O7 — CID 67606508

IUPACtert-butyl 6-(3,4-difluorophenoxy)-1-[3,3-dimethyl-2-[2-[(2-oxo-2-phenylmethoxyethyl)amino]propanoylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESCC(NCC(=O)OCc1ccccc1)C(=O)NC(C(=O)N1CCC2C1C(Oc1ccc(F)c(F)c1)CN2C(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C35H46F2N4O7/c1-21(38-18-28(42)46-20-22-11-9-8-10-12-22)31(43)39-30(34(2,3)4)32(44)40-16-15-26-29(40)27(19-41(26)33(45)48-35(5,6)7)47-23-13-14-24(36)25(37)17-23/h8-14,17,21,26-27,29-30,38H,15-16,18-20H2,1-7H3,(H,39,43)
InChIKeyDWCKVPHMDDVNEQ-UHFFFAOYSA-N
MW672.77 g/mol
LogP4.18
Rot. Bonds10

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

tert-butyl 6-(3,4-difluorophenoxy)-1-[3,3-dimethyl-2-[2-[(2-oxo-2-phenylmethoxyethyl)amino]propanoylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate (PubChem CID 67606508) has the molecular formula C35H46F2N4O7 and a molecular weight of 672.77 g/mol. Its IUPAC name is tert-butyl 6-(3,4-difluorophenoxy)-1-[3,3-dimethyl-2-[2-[(2-oxo-2-phenylmethoxyethyl)amino]propanoylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(3,4-difluorophenoxy)-1-[3,3-dimethyl-2-[2-[(2-oxo-2-phenylmethoxyethyl)amino]propanoylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
PubChem CID67606508
Molecular FormulaC35H46F2N4O7
Molecular Weight672.77 g/mol
Exact Mass672.33
IUPAC Nametert-butyl 6-(3,4-difluorophenoxy)-1-[3,3-dimethyl-2-[2-[(2-oxo-2-phenylmethoxyethyl)amino]propanoylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESCC(NCC(=O)OCc1ccccc1)C(=O)NC(C(=O)N1CCC2C1C(Oc1ccc(F)c(F)c1)CN2C(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C35H46F2N4O7/c1-21(38-18-28(42)46-20-22-11-9-8-10-12-22)31(43)39-30(34(2,3)4)32(44)40-16-15-26-29(40)27(19-41(26)33(45)48-35(5,6)7)47-23-13-14-24(36)25(37)17-23/h8-14,17,21,26-27,29-30,38H,15-16,18-20H2,1-7H3,(H,39,43)
InChIKeyDWCKVPHMDDVNEQ-UHFFFAOYSA-N
XLogP4.18
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.77
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 6-(3,4-difluorophenoxy)-1-[3,3-dimethyl-2-[2-[(2-oxo-2-phenylmethoxyethyl)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 tert-butyl 6-(3,4-difluorophenoxy)-1-[3,3-dimethyl-2-[2-[(2-oxo-2-phenylmethoxyethyl)amino]propanoylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of tert-butyl 6-(3,4-difluorophenoxy)-1-[3,3-dimethyl-2-[2-[(2-oxo-2-phenylmethoxyethyl)amino]propanoylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate (CID 67606508) is tert-butyl 6-(3,4-difluorophenoxy)-1-[3,3-dimethyl-2-[2-[(2-oxo-2-phenylmethoxyethyl)amino]propanoylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for tert-butyl 6-(3,4-difluorophenoxy)-1-[3,3-dimethyl-2-[2-[(2-oxo-2-phenylmethoxyethyl)amino]propanoylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for tert-butyl 6-(3,4-difluorophenoxy)-1-[3,3-dimethyl-2-[2-[(2-oxo-2-phenylmethoxyethyl)amino]propanoylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate is CC(NCC(=O)OCc1ccccc1)C(=O)NC(C(=O)N1CCC2C1C(Oc1ccc(F)c(F)c1)CN2C(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl 6-(3,4-difluorophenoxy)-1-[3,3-dimethyl-2-[2-[(2-oxo-2-phenylmethoxyethyl)amino]propanoylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The InChIKey is DWCKVPHMDDVNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46F2N4O7/c1-21(38-18-28(42)46-20-22-11-9-8-10-12-22)31(43)39-30(34(2,3)4)32(44)40-16-15-26-29(40)27(19-41(26)33(45)48-35(5,6)7)47-23-13-14-24(36)25(37)17-23/h8-14,17,21,26-27,29-30,38H,15-16,18-20H2,1-7H3,(H,39,43).
What are the key properties of tert-butyl 6-(3,4-difluorophenoxy)-1-[3,3-dimethyl-2-[2-[(2-oxo-2-phenylmethoxyethyl)amino]propanoylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
tert-butyl 6-(3,4-difluorophenoxy)-1-[3,3-dimethyl-2-[2-[(2-oxo-2-phenylmethoxyethyl)amino]propanoylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 672.77 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(3,4-difluorophenoxy)-1-[3,3-dimethyl-2-[2-[(2-oxo-2-phenylmethoxyethyl)amino]propanoylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 67606508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).