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

C26H36F2N4O5 — CID 67608017

IUPAC2-[[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
SMILESCC(=O)C(=O)N1CC(COc2ccc(F)c(F)c2)C2C1CCN2C(=O)C(N(C)C(C)C(N)=O)C(C)(C)C
InChIInChI=1S/C26H36F2N4O5/c1-14(23(29)34)30(6)22(26(3,4)5)25(36)31-10-9-20-21(31)16(12-32(20)24(35)15(2)33)13-37-17-7-8-18(27)19(28)11-17/h7-8,11,14,16,20-22H,9-10,12-13H2,1-6H3,(H2,29,34)
InChIKeyBQXOQMWQPZQBND-UHFFFAOYSA-N
MW522.59 g/mol
LogP1.58
Rot. Bonds8

About 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

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 (PubChem CID 67608017) has the molecular formula C26H36F2N4O5 and a molecular weight of 522.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID67608017
Molecular FormulaC26H36F2N4O5
Molecular Weight522.59 g/mol
Exact Mass522.27
IUPAC Name2-[[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
SMILESCC(=O)C(=O)N1CC(COc2ccc(F)c(F)c2)C2C1CCN2C(=O)C(N(C)C(C)C(N)=O)C(C)(C)C
InChIInChI=1S/C26H36F2N4O5/c1-14(23(29)34)30(6)22(26(3,4)5)25(36)31-10-9-20-21(31)16(12-32(20)24(35)15(2)33)13-37-17-7-8-18(27)19(28)11-17/h7-8,11,14,16,20-22H,9-10,12-13H2,1-6H3,(H2,29,34)
InChIKeyBQXOQMWQPZQBND-UHFFFAOYSA-N
XLogP1.58
TPSA113.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)C(=O)N1CC(COc2ccc(F)c(F)c2)C2C1CCN2C(=O)C(N(C)C(C)C(N)=O)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is BQXOQMWQPZQBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2N4O5/c1-14(23(29)34)30(6)22(26(3,4)5)25(36)31-10-9-20-21(31)16(12-32(20)24(35)15(2)33)13-37-17-7-8-18(27)19(28)11-17/h7-8,11,14,16,20-22H,9-10,12-13H2,1-6H3,(H2,29,34).
What are the key properties of 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?
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 has a molecular weight of 522.59 g/mol, XLogP of 1.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67608017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).