tert-butyl N-[1-[[1-[6-[(3,4-difluorophenoxy)methyl]-3,3a,4,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C28H40F2N4O5 — CID 67606763

IUPACtert-butyl N-[1-[[1-[6-[(3,4-difluorophenoxy)methyl]-3,3a,4,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCC(C(=O)NC(C(=O)N1CCC2NC=C(COc3ccc(F)c(F)c3)C21)C(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C28H40F2N4O5/c1-16(33(8)26(37)39-28(5,6)7)24(35)32-23(27(2,3)4)25(36)34-12-11-21-22(34)17(14-31-21)15-38-18-9-10-19(29)20(30)13-18/h9-10,13-14,16,21-23,31H,11-12,15H2,1-8H3,(H,32,35)
InChIKeyHQOUACPDWQNKKZ-UHFFFAOYSA-N
MW550.65 g/mol
LogP3.59
Rot. Bonds7

About tert-butyl N-[1-[[1-[6-[(3,4-difluorophenoxy)methyl]-3,3a,4,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[1-[[1-[6-[(3,4-difluorophenoxy)methyl]-3,3a,4,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 67606763) has the molecular formula C28H40F2N4O5 and a molecular weight of 550.65 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-[6-[(3,4-difluorophenoxy)methyl]-3,3a,4,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-[6-[(3,4-difluorophenoxy)methyl]-3,3a,4,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID67606763
Molecular FormulaC28H40F2N4O5
Molecular Weight550.65 g/mol
Exact Mass550.30
IUPAC Nametert-butyl N-[1-[[1-[6-[(3,4-difluorophenoxy)methyl]-3,3a,4,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCC(C(=O)NC(C(=O)N1CCC2NC=C(COc3ccc(F)c(F)c3)C21)C(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C28H40F2N4O5/c1-16(33(8)26(37)39-28(5,6)7)24(35)32-23(27(2,3)4)25(36)34-12-11-21-22(34)17(14-31-21)15-38-18-9-10-19(29)20(30)13-18/h9-10,13-14,16,21-23,31H,11-12,15H2,1-8H3,(H,32,35)
InChIKeyHQOUACPDWQNKKZ-UHFFFAOYSA-N
XLogP3.59
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.65
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[[1-[6-[(3,4-difluorophenoxy)methyl]-3,3a,4,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-[6-[(3,4-difluorophenoxy)methyl]-3,3a,4,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[[1-[6-[(3,4-difluorophenoxy)methyl]-3,3a,4,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 67606763) is tert-butyl N-[1-[[1-[6-[(3,4-difluorophenoxy)methyl]-3,3a,4,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-[6-[(3,4-difluorophenoxy)methyl]-3,3a,4,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[[1-[6-[(3,4-difluorophenoxy)methyl]-3,3a,4,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is CC(C(=O)NC(C(=O)N1CCC2NC=C(COc3ccc(F)c(F)c3)C21)C(C)(C)C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[1-[6-[(3,4-difluorophenoxy)methyl]-3,3a,4,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is HQOUACPDWQNKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F2N4O5/c1-16(33(8)26(37)39-28(5,6)7)24(35)32-23(27(2,3)4)25(36)34-12-11-21-22(34)17(14-31-21)15-38-18-9-10-19(29)20(30)13-18/h9-10,13-14,16,21-23,31H,11-12,15H2,1-8H3,(H,32,35).
What are the key properties of tert-butyl N-[1-[[1-[6-[(3,4-difluorophenoxy)methyl]-3,3a,4,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[1-[[1-[6-[(3,4-difluorophenoxy)methyl]-3,3a,4,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 550.65 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-[6-[(3,4-difluorophenoxy)methyl]-3,3a,4,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 67606763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).