N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid

C31H40F3N3O4 — CID 11527090

IUPACN-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc(C)c1C(=O)N1CC2CN(CCC(NC(=O)CC(C)C)c3ccccc3)C[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H39N3O2.C2HF3O2/c1-20(2)15-27(33)30-26(23-11-6-5-7-12-23)13-14-31-16-24-18-32(19-25(24)17-31)29(34)28-21(3)9-8-10-22(28)4;3-2(4,5)1(6)7/h5-12,20,24-26H,13-19H2,1-4H3,(H,30,33);(H,6,7)/t24-,25?,26?;/m0./s1
InChIKeyMOFJMUSFZKIVHP-WRAMTJECSA-N
MW575.67 g/mol
LogP5.23
Rot. Bonds8

About N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid

N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid (PubChem CID 11527090) has the molecular formula C31H40F3N3O4 and a molecular weight of 575.67 g/mol. Its IUPAC name is N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid
PubChem CID11527090
Molecular FormulaC31H40F3N3O4
Molecular Weight575.67 g/mol
Exact Mass575.30
IUPAC NameN-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc(C)c1C(=O)N1CC2CN(CCC(NC(=O)CC(C)C)c3ccccc3)C[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H39N3O2.C2HF3O2/c1-20(2)15-27(33)30-26(23-11-6-5-7-12-23)13-14-31-16-24-18-32(19-25(24)17-31)29(34)28-21(3)9-8-10-22(28)4;3-2(4,5)1(6)7/h5-12,20,24-26H,13-19H2,1-4H3,(H,30,33);(H,6,7)/t24-,25?,26?;/m0./s1
InChIKeyMOFJMUSFZKIVHP-WRAMTJECSA-N
XLogP5.23
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.67
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(dimethylamino)acetamide;2,2,2-trifluoroacetic acid
CID 11592286
N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-methylpropanamide
CID 11570394
N-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]acetamide
CID 73014592
N-[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-hydroxy-2-methylpropanamide
CID 69147126
N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-1-methylpyrrole-2-carboxamide
CID 11505313
N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzenesulfonamide
CID 11549093
(2,6-dimethylphenyl)-[2-[(3S)-3-phenyl-3-(phenylsulfanylamino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 89068637
2-[[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 24880747
N-[3-[(3aS)-5-(2,3-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid
CID 11714050
4-[[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamoylamino]butanoic acid
CID 69476103
N-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methylsulfonylbenzamide
CID 73003293
N-[(1S)-3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]propanamide
CID 69146427

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid (CID 11527090) is N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid is Cc1cccc(C)c1C(=O)N1CC2CN(CCC(NC(=O)CC(C)C)c3ccccc3)C[C@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid?
The InChIKey is MOFJMUSFZKIVHP-WRAMTJECSA-N. The full InChI is InChI=1S/C29H39N3O2.C2HF3O2/c1-20(2)15-27(33)30-26(23-11-6-5-7-12-23)13-14-31-16-24-18-32(19-25(24)17-31)29(34)28-21(3)9-8-10-22(28)4;3-2(4,5)1(6)7/h5-12,20,24-26H,13-19H2,1-4H3,(H,30,33);(H,6,7)/t24-,25?,26?;/m0./s1.
What are the key properties of N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid?
N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid has a molecular weight of 575.67 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11527090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).