1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-N-[(4-fluorophenyl)methyl]-4-N-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide

C26H39FN6O4 — CID 75301002

IUPAC1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-N-[(4-fluorophenyl)methyl]-4-N-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide
SMILESCNC(=O)N1CC(C(=O)NCc2ccc(F)cc2)C2C1CCN2C(=O)C(NC(=O)C(C)NC)C(C)(C)C
InChIInChI=1S/C26H39FN6O4/c1-15(28-5)22(34)31-21(26(2,3)4)24(36)32-12-11-19-20(32)18(14-33(19)25(37)29-6)23(35)30-13-16-7-9-17(27)10-8-16/h7-10,15,18-21,28H,11-14H2,1-6H3,(H,29,37)(H,30,35)(H,31,34)
InChIKeyGGKXERQLGGAQRZ-UHFFFAOYSA-N
MW518.63 g/mol
LogP0.82
Rot. Bonds7

About 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-N-[(4-fluorophenyl)methyl]-4-N-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide

1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-N-[(4-fluorophenyl)methyl]-4-N-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide (PubChem CID 75301002) has the molecular formula C26H39FN6O4 and a molecular weight of 518.63 g/mol. Its IUPAC name is 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-N-[(4-fluorophenyl)methyl]-4-N-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide.

Molecular Properties

Compound Name1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-N-[(4-fluorophenyl)methyl]-4-N-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide
PubChem CID75301002
Molecular FormulaC26H39FN6O4
Molecular Weight518.63 g/mol
Exact Mass518.30
IUPAC Name1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-N-[(4-fluorophenyl)methyl]-4-N-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide
SMILESCNC(=O)N1CC(C(=O)NCc2ccc(F)cc2)C2C1CCN2C(=O)C(NC(=O)C(C)NC)C(C)(C)C
InChIInChI=1S/C26H39FN6O4/c1-15(28-5)22(34)31-21(26(2,3)4)24(36)32-12-11-19-20(32)18(14-33(19)25(37)29-6)23(35)30-13-16-7-9-17(27)10-8-16/h7-10,15,18-21,28H,11-14H2,1-6H3,(H,29,37)(H,30,35)(H,31,34)
InChIKeyGGKXERQLGGAQRZ-UHFFFAOYSA-N
XLogP0.82
TPSA122.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.63
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-N-[(4-fluorophenyl)methyl]-4-N-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide with MolForge

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Related Compounds

tert-butyl 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67607014
1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-hydroxy-N-propyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide
CID 67606682
5-amino-1-N,3-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide
CID 123450759
1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6-(4-fluorophenoxy)-N-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide
CID 67606944
N-[1-[4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 67409006
(3aR,6S,6aR)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-pyrimidin-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-[(4-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-naphthalen-1-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide
CID 158237314
(3aR,6S,6aR)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-4-pyrimidin-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-[(4-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-naphthalen-1-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide;(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-N-methyl-6-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide;methane
CID 162240623
(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-methylsulfonyl-N-quinolin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide
CID 67478002
benzyl 6-[(4-benzyltriazol-1-yl)methyl]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 75985699
(2R)-N-[(2S)-1-[(3aR,6S,6aS)-4-cyclopentyl-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide
CID 158276528
[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclohexylcarbamate
CID 67607618
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

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-N-[(4-fluorophenyl)methyl]-4-N-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide?
The IUPAC name of 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-N-[(4-fluorophenyl)methyl]-4-N-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide (CID 75301002) is 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-N-[(4-fluorophenyl)methyl]-4-N-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide.
What is the SMILES notation for 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-N-[(4-fluorophenyl)methyl]-4-N-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide?
The canonical SMILES for 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-N-[(4-fluorophenyl)methyl]-4-N-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide is CNC(=O)N1CC(C(=O)NCc2ccc(F)cc2)C2C1CCN2C(=O)C(NC(=O)C(C)NC)C(C)(C)C.
What is the InChIKey of 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-N-[(4-fluorophenyl)methyl]-4-N-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide?
The InChIKey is GGKXERQLGGAQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39FN6O4/c1-15(28-5)22(34)31-21(26(2,3)4)24(36)32-12-11-19-20(32)18(14-33(19)25(37)29-6)23(35)30-13-16-7-9-17(27)10-8-16/h7-10,15,18-21,28H,11-14H2,1-6H3,(H,29,37)(H,30,35)(H,31,34).
What are the key properties of 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-N-[(4-fluorophenyl)methyl]-4-N-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide?
1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-N-[(4-fluorophenyl)methyl]-4-N-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide has a molecular weight of 518.63 g/mol, XLogP of 0.82, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-N-[(4-fluorophenyl)methyl]-4-N-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxamide is sourced from PubChem (CID 75301002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).