N-[1-[6-[(3,4-difluorophenoxy)methyl]-4-(3-methylbutanoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]-2-(methylamino)propanamide

C28H44F2N4O4 — CID 91506202

IUPACN-[1-[6-[(3,4-difluorophenoxy)methyl]-4-(3-methylbutanoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)NC(C(O)N1CCC2C1C(COc1ccc(F)c(F)c1)CN2C(=O)CC(C)C)C(C)(C)C
InChIInChI=1S/C28H44F2N4O4/c1-16(2)12-23(35)34-14-18(15-38-19-8-9-20(29)21(30)13-19)24-22(34)10-11-33(24)27(37)25(28(4,5)6)32-26(36)17(3)31-7/h8-9,13,16-18,22,24-25,27,31,37H,10-12,14-15H2,1-7H3,(H,32,36)
InChIKeyXVDZJVPDCJLQKN-UHFFFAOYSA-N
MW538.68 g/mol
LogP2.75
Rot. Bonds10

About N-[1-[6-[(3,4-difluorophenoxy)methyl]-4-(3-methylbutanoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]-2-(methylamino)propanamide

N-[1-[6-[(3,4-difluorophenoxy)methyl]-4-(3-methylbutanoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]-2-(methylamino)propanamide (PubChem CID 91506202) has the molecular formula C28H44F2N4O4 and a molecular weight of 538.68 g/mol. Its IUPAC name is N-[1-[6-[(3,4-difluorophenoxy)methyl]-4-(3-methylbutanoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[1-[6-[(3,4-difluorophenoxy)methyl]-4-(3-methylbutanoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]-2-(methylamino)propanamide
PubChem CID91506202
Molecular FormulaC28H44F2N4O4
Molecular Weight538.68 g/mol
Exact Mass538.33
IUPAC NameN-[1-[6-[(3,4-difluorophenoxy)methyl]-4-(3-methylbutanoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)NC(C(O)N1CCC2C1C(COc1ccc(F)c(F)c1)CN2C(=O)CC(C)C)C(C)(C)C
InChIInChI=1S/C28H44F2N4O4/c1-16(2)12-23(35)34-14-18(15-38-19-8-9-20(29)21(30)13-19)24-22(34)10-11-33(24)27(37)25(28(4,5)6)32-26(36)17(3)31-7/h8-9,13,16-18,22,24-25,27,31,37H,10-12,14-15H2,1-7H3,(H,32,36)
InChIKeyXVDZJVPDCJLQKN-UHFFFAOYSA-N
XLogP2.75
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.68
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[1-[6-[(3,4-difluorophenoxy)methyl]-4-(3-methylbutanoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]-2-(methylamino)propanamide with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aR)-4-(2-aminoacetyl)-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 67891495
N-[1-[6-[(3,4-difluorophenoxy)methyl]-3a-methyl-2,3,4,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 90809704
(2R)-N-[(2S,7R,10S)-7-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbonyl]-1-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-10-(methylamino)-1,9-dioxoundecan-2-yl]-2-methylbutanamide
CID 158530435
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
N-[1-[6-[(3,4-difluorophenoxy)methyl]-4-(2-oxopropanoyl)-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 67608012
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
benzyl (3aR,6S,6aR)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67891479
benzyl 6-[(3,4-difluorophenoxy)methyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67505722
N-[1-[6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]propanamide
CID 91183637
benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 153143136
tert-butyl N-[1-[[1-[6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 67606764
2,7-diamino-1,8-bis[6-[(3,4-difluorophenoxy)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]octane-1,8-dione
CID 77379198

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-[(3,4-difluorophenoxy)methyl]-4-(3-methylbutanoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]-2-(methylamino)propanamide?
The IUPAC name of N-[1-[6-[(3,4-difluorophenoxy)methyl]-4-(3-methylbutanoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]-2-(methylamino)propanamide (CID 91506202) is N-[1-[6-[(3,4-difluorophenoxy)methyl]-4-(3-methylbutanoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[1-[6-[(3,4-difluorophenoxy)methyl]-4-(3-methylbutanoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for N-[1-[6-[(3,4-difluorophenoxy)methyl]-4-(3-methylbutanoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]-2-(methylamino)propanamide is CNC(C)C(=O)NC(C(O)N1CCC2C1C(COc1ccc(F)c(F)c1)CN2C(=O)CC(C)C)C(C)(C)C.
What is the InChIKey of N-[1-[6-[(3,4-difluorophenoxy)methyl]-4-(3-methylbutanoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]-2-(methylamino)propanamide?
The InChIKey is XVDZJVPDCJLQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44F2N4O4/c1-16(2)12-23(35)34-14-18(15-38-19-8-9-20(29)21(30)13-19)24-22(34)10-11-33(24)27(37)25(28(4,5)6)32-26(36)17(3)31-7/h8-9,13,16-18,22,24-25,27,31,37H,10-12,14-15H2,1-7H3,(H,32,36).
What are the key properties of N-[1-[6-[(3,4-difluorophenoxy)methyl]-4-(3-methylbutanoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]-2-(methylamino)propanamide?
N-[1-[6-[(3,4-difluorophenoxy)methyl]-4-(3-methylbutanoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 538.68 g/mol, XLogP of 2.75, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-[(3,4-difluorophenoxy)methyl]-4-(3-methylbutanoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 91506202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).