2-(2-aminoacetyl)-N-[2-amino-5-(4-fluorophenyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;N-[5-(4-fluorophenyl)-2-nitrophenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;N-[5-(4-fluorophenyl)-2-nitrophenyl]-2-propanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;propanoic acid

C65H72F3N13O11 — CID 158467317

IUPAC2-(2-aminoacetyl)-N-[2-amino-5-(4-fluorophenyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;N-[5-(4-fluorophenyl)-2-nitrophenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;N-[5-(4-fluorophenyl)-2-nitrophenyl]-2-propanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;propanoic acid
SMILESCCC(=O)N1CC2CN(C(=O)Nc3cc(-c4ccc(F)cc4)ccc3[N+](=O)[O-])CC2C1.CCC(=O)O.NCC(=O)N1CC2CN(C(=O)Nc3cc(-c4ccc(F)cc4)ccc3N)CC2C1.O=C(Nc1cc(-c2ccc(F)cc2)ccc1[N+](=O)[O-])N1CC2CNCC2C1
InChIInChI=1S/C22H23FN4O4.C21H24FN5O2.C19H19FN4O3.C3H6O2/c1-2-21(28)25-10-16-12-26(13-17(16)11-25)22(29)24-19-9-15(5-8-20(19)27(30)31)14-3-6-18(23)7-4-14;22-17-4-1-13(2-5-17)14-3-6-18(24)19(7-14)25-21(29)27-11-15-9-26(20(28)8-23)10-16(15)12-27;20-16-4-1-12(2-5-16)13-3-6-18(24(26)27)17(7-13)22-19(25)23-10-14-8-21-9-15(14)11-23;1-2-3(4)5/h3-9,16-17H,2,10-13H2,1H3,(H,24,29);1-7,15-16H,8-12,23-24H2,(H,25,29);1-7,14-15,21H,8-11H2,(H,22,25);2H2,1H3,(H,4,5)
InChIKeyHFXMLVDBPRQUSO-UHFFFAOYSA-N
MW1268.36 g/mol
LogP9.25
Rot. Bonds11

About 2-(2-aminoacetyl)-N-[2-amino-5-(4-fluorophenyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;N-[5-(4-fluorophenyl)-2-nitrophenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;N-[5-(4-fluorophenyl)-2-nitrophenyl]-2-propanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;propanoic acid

2-(2-aminoacetyl)-N-[2-amino-5-(4-fluorophenyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;N-[5-(4-fluorophenyl)-2-nitrophenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;N-[5-(4-fluorophenyl)-2-nitrophenyl]-2-propanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;propanoic acid (PubChem CID 158467317) has the molecular formula C65H72F3N13O11 and a molecular weight of 1268.36 g/mol. Its IUPAC name is 2-(2-aminoacetyl)-N-[2-amino-5-(4-fluorophenyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;N-[5-(4-fluorophenyl)-2-nitrophenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;N-[5-(4-fluorophenyl)-2-nitrophenyl]-2-propanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;propanoic acid.

Molecular Properties

Compound Name2-(2-aminoacetyl)-N-[2-amino-5-(4-fluorophenyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;N-[5-(4-fluorophenyl)-2-nitrophenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;N-[5-(4-fluorophenyl)-2-nitrophenyl]-2-propanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;propanoic acid
PubChem CID158467317
Molecular FormulaC65H72F3N13O11
Molecular Weight1268.36 g/mol
Exact Mass1267.54
IUPAC Name2-(2-aminoacetyl)-N-[2-amino-5-(4-fluorophenyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;N-[5-(4-fluorophenyl)-2-nitrophenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;N-[5-(4-fluorophenyl)-2-nitrophenyl]-2-propanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;propanoic acid
SMILESCCC(=O)N1CC2CN(C(=O)Nc3cc(-c4ccc(F)cc4)ccc3[N+](=O)[O-])CC2C1.CCC(=O)O.NCC(=O)N1CC2CN(C(=O)Nc3cc(-c4ccc(F)cc4)ccc3N)CC2C1.O=C(Nc1cc(-c2ccc(F)cc2)ccc1[N+](=O)[O-])N1CC2CNCC2C1
InChIInChI=1S/C22H23FN4O4.C21H24FN5O2.C19H19FN4O3.C3H6O2/c1-2-21(28)25-10-16-12-26(13-17(16)11-25)22(29)24-19-9-15(5-8-20(19)27(30)31)14-3-6-18(23)7-4-14;22-17-4-1-13(2-5-17)14-3-6-18(24)19(7-14)25-21(29)27-11-15-9-26(20(28)8-23)10-16(15)12-27;20-16-4-1-12(2-5-16)13-3-6-18(24(26)27)17(7-13)22-19(25)23-10-14-8-21-9-15(14)11-23;1-2-3(4)5/h3-9,16-17H,2,10-13H2,1H3,(H,24,29);1-7,15-16H,8-12,23-24H2,(H,25,29);1-7,14-15,21H,8-11H2,(H,22,25);2H2,1H3,(H,4,5)
InChIKeyHFXMLVDBPRQUSO-UHFFFAOYSA-N
XLogP9.25
TPSA325.29 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001268.36
LogP ≤ 59.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(2-aminoacetyl)-N-[2-amino-5-(4-fluorophenyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;N-[5-(4-fluorophenyl)-2-nitrophenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;N-[5-(4-fluorophenyl)-2-nitrophenyl]-2-propanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;propanoic acid with MolForge

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Related Compounds

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CID 135209736
cyclopropyl 2-[[2-amino-5-(4-methylphenyl)phenyl]carbamoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 158102281
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(3-nitrophenyl)ethanone
CID 104541093
N-[2-amino-5-(4-fluorophenyl)phenyl]-7-formyl-2,7-diazaspiro[3.4]octane-2-carboxamide
CID 146183716
ethyl 3-(5-fluoro-2-nitroanilino)-3-oxopropanoate
CID 58328051
3-(1-acetylpiperidin-4-yl)-N-[2-amino-5-(4-fluorophenyl)phenyl]prop-2-enamide
CID 123640632
N-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide
CID 169493392
(5-fluoro-2-nitrophenyl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 66207636
5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-nitroaniline
CID 114042508
5-(4-fluoro-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66212400
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-fluoro-3-methyl-5-nitrophenyl)methanone
CID 103297748
N-(2-methyl-5-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
CID 71992910

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoacetyl)-N-[2-amino-5-(4-fluorophenyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;N-[5-(4-fluorophenyl)-2-nitrophenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;N-[5-(4-fluorophenyl)-2-nitrophenyl]-2-propanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;propanoic acid?
The IUPAC name of 2-(2-aminoacetyl)-N-[2-amino-5-(4-fluorophenyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;N-[5-(4-fluorophenyl)-2-nitrophenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;N-[5-(4-fluorophenyl)-2-nitrophenyl]-2-propanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;propanoic acid (CID 158467317) is 2-(2-aminoacetyl)-N-[2-amino-5-(4-fluorophenyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;N-[5-(4-fluorophenyl)-2-nitrophenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;N-[5-(4-fluorophenyl)-2-nitrophenyl]-2-propanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;propanoic acid.
What is the SMILES notation for 2-(2-aminoacetyl)-N-[2-amino-5-(4-fluorophenyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;N-[5-(4-fluorophenyl)-2-nitrophenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;N-[5-(4-fluorophenyl)-2-nitrophenyl]-2-propanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;propanoic acid?
The canonical SMILES for 2-(2-aminoacetyl)-N-[2-amino-5-(4-fluorophenyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;N-[5-(4-fluorophenyl)-2-nitrophenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;N-[5-(4-fluorophenyl)-2-nitrophenyl]-2-propanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;propanoic acid is CCC(=O)N1CC2CN(C(=O)Nc3cc(-c4ccc(F)cc4)ccc3[N+](=O)[O-])CC2C1.CCC(=O)O.NCC(=O)N1CC2CN(C(=O)Nc3cc(-c4ccc(F)cc4)ccc3N)CC2C1.O=C(Nc1cc(-c2ccc(F)cc2)ccc1[N+](=O)[O-])N1CC2CNCC2C1.
What is the InChIKey of 2-(2-aminoacetyl)-N-[2-amino-5-(4-fluorophenyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;N-[5-(4-fluorophenyl)-2-nitrophenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;N-[5-(4-fluorophenyl)-2-nitrophenyl]-2-propanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;propanoic acid?
The InChIKey is HFXMLVDBPRQUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O4.C21H24FN5O2.C19H19FN4O3.C3H6O2/c1-2-21(28)25-10-16-12-26(13-17(16)11-25)22(29)24-19-9-15(5-8-20(19)27(30)31)14-3-6-18(23)7-4-14;22-17-4-1-13(2-5-17)14-3-6-18(24)19(7-14)25-21(29)27-11-15-9-26(20(28)8-23)10-16(15)12-27;20-16-4-1-12(2-5-16)13-3-6-18(24(26)27)17(7-13)22-19(25)23-10-14-8-21-9-15(14)11-23;1-2-3(4)5/h3-9,16-17H,2,10-13H2,1H3,(H,24,29);1-7,15-16H,8-12,23-24H2,(H,25,29);1-7,14-15,21H,8-11H2,(H,22,25);2H2,1H3,(H,4,5).
What are the key properties of 2-(2-aminoacetyl)-N-[2-amino-5-(4-fluorophenyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;N-[5-(4-fluorophenyl)-2-nitrophenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;N-[5-(4-fluorophenyl)-2-nitrophenyl]-2-propanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;propanoic acid?
2-(2-aminoacetyl)-N-[2-amino-5-(4-fluorophenyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;N-[5-(4-fluorophenyl)-2-nitrophenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;N-[5-(4-fluorophenyl)-2-nitrophenyl]-2-propanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;propanoic acid has a molecular weight of 1268.36 g/mol, XLogP of 9.25, 11 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoacetyl)-N-[2-amino-5-(4-fluorophenyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;N-[5-(4-fluorophenyl)-2-nitrophenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;N-[5-(4-fluorophenyl)-2-nitrophenyl]-2-propanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;propanoic acid is sourced from PubChem (CID 158467317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).