N-[1-[6-(3,4-difluorophenoxy)-4-methylsulfonyl-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide

C22H30F2N4O6S — CID 67608156

IUPACN-[1-[6-(3,4-difluorophenoxy)-4-methylsulfonyl-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCC2C1C(Oc1ccc(F)c(F)c1)=CN2S(C)(=O)=O)C(C)OC
InChIInChI=1S/C22H30F2N4O6S/c1-12(25-3)21(29)26-19(13(2)33-4)22(30)27-9-8-17-20(27)18(11-28(17)35(5,31)32)34-14-6-7-15(23)16(24)10-14/h6-7,10-13,17,19-20,25H,8-9H2,1-5H3,(H,26,29)
InChIKeyVJOZGKXOLUWJCU-UHFFFAOYSA-N
MW516.57 g/mol
LogP0.56
Rot. Bonds9

About N-[1-[6-(3,4-difluorophenoxy)-4-methylsulfonyl-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide

N-[1-[6-(3,4-difluorophenoxy)-4-methylsulfonyl-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 67608156) has the molecular formula C22H30F2N4O6S and a molecular weight of 516.57 g/mol. Its IUPAC name is N-[1-[6-(3,4-difluorophenoxy)-4-methylsulfonyl-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[1-[6-(3,4-difluorophenoxy)-4-methylsulfonyl-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide
PubChem CID67608156
Molecular FormulaC22H30F2N4O6S
Molecular Weight516.57 g/mol
Exact Mass516.19
IUPAC NameN-[1-[6-(3,4-difluorophenoxy)-4-methylsulfonyl-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCC2C1C(Oc1ccc(F)c(F)c1)=CN2S(C)(=O)=O)C(C)OC
InChIInChI=1S/C22H30F2N4O6S/c1-12(25-3)21(29)26-19(13(2)33-4)22(30)27-9-8-17-20(27)18(11-28(17)35(5,31)32)34-14-6-7-15(23)16(24)10-14/h6-7,10-13,17,19-20,25H,8-9H2,1-5H3,(H,26,29)
InChIKeyVJOZGKXOLUWJCU-UHFFFAOYSA-N
XLogP0.56
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(methylamino)-N-[3-methyl-1-(4-methylsulfonyl-6-phenoxy-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl)-1-oxobutan-2-yl]propanamide
CID 67517485
(2S)-N-[(2S,3R)-1-[(3aR,6S,6aS)-6-(4-fluorophenoxy)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 67892132
N-[1-[6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 67407123
N-[1-(4-acetyl-6-phenoxy-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 67608112
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
(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
(2R)-N-[(2S,3R)-1-[(3aR,6S,6aR)-6-(6-methyl-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-methylbutanamide
CID 58446236
(1S)-N-(2,6-difluorophenyl)-2-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 73295228
(2S)-N-[(2S)-1-[(6S,6aR)-6-(1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 143960674
(2S)-N-[(2S,3R)-1-[(3aR,6R,6aR)-6-(1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 58446269
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
(2R)-N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-4-(2-methylpropylsulfonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide
CID 161097452

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-(3,4-difluorophenoxy)-4-methylsulfonyl-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The IUPAC name of N-[1-[6-(3,4-difluorophenoxy)-4-methylsulfonyl-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 67608156) is N-[1-[6-(3,4-difluorophenoxy)-4-methylsulfonyl-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[1-[6-(3,4-difluorophenoxy)-4-methylsulfonyl-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for N-[1-[6-(3,4-difluorophenoxy)-4-methylsulfonyl-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide is CNC(C)C(=O)NC(C(=O)N1CCC2C1C(Oc1ccc(F)c(F)c1)=CN2S(C)(=O)=O)C(C)OC.
What is the InChIKey of N-[1-[6-(3,4-difluorophenoxy)-4-methylsulfonyl-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The InChIKey is VJOZGKXOLUWJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2N4O6S/c1-12(25-3)21(29)26-19(13(2)33-4)22(30)27-9-8-17-20(27)18(11-28(17)35(5,31)32)34-14-6-7-15(23)16(24)10-14/h6-7,10-13,17,19-20,25H,8-9H2,1-5H3,(H,26,29).
What are the key properties of N-[1-[6-(3,4-difluorophenoxy)-4-methylsulfonyl-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide?
N-[1-[6-(3,4-difluorophenoxy)-4-methylsulfonyl-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 516.57 g/mol, XLogP of 0.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-(3,4-difluorophenoxy)-4-methylsulfonyl-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 67608156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).