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

C28H37N3O3 — CID 69147126

IUPACN-[(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
SMILESCc1cccc(C)c1C(=O)N1CC2CN(CC[C@H](NC(=O)C(C)(C)O)c3ccccc3)CC2C1
InChIInChI=1S/C28H37N3O3/c1-19-9-8-10-20(2)25(19)26(32)31-17-22-15-30(16-23(22)18-31)14-13-24(21-11-6-5-7-12-21)29-27(33)28(3,4)34/h5-12,22-24,34H,13-18H2,1-4H3,(H,29,33)/t22?,23?,24-/m0/s1
InChIKeyTVKNVSMMFXGHON-VHYCJAOWSA-N
MW463.62 g/mol
LogP3.33
Rot. Bonds7

About 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

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 (PubChem CID 69147126) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID69147126
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC NameN-[(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
SMILESCc1cccc(C)c1C(=O)N1CC2CN(CC[C@H](NC(=O)C(C)(C)O)c3ccccc3)CC2C1
InChIInChI=1S/C28H37N3O3/c1-19-9-8-10-20(2)25(19)26(32)31-17-22-15-30(16-23(22)18-31)14-13-24(21-11-6-5-7-12-21)29-27(33)28(3,4)34/h5-12,22-24,34H,13-18H2,1-4H3,(H,29,33)/t22?,23?,24-/m0/s1
InChIKeyTVKNVSMMFXGHON-VHYCJAOWSA-N
XLogP3.33
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

N-[2-azabicyclo[2.1.1]hexan-1-yl(phenyl)methyl]-2,6-dimethylbenzamide
CID 66799648
N-[(2-ethyl-2-azabicyclo[2.1.1]hexan-1-yl)-phenylmethyl]-2,6-dimethylbenzamide
CID 66799677
N-((S)-3-((3aR,6aS)-5-(2,6-dimethylbenzoyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)-1-phenylpropyl)cyclopentanecarboxamide
CID 46888453
N-((S)-3-((3aR,6aS)-5-(2,6-dimethylbenzoyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)-1-phenylpropyl)acetamide
CID 46888454
N-((S)-3-((3aR,6aS)-5-(2,6-dimethylbenzoyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)-1-phenylpropyl)isobutyramide
CID 46888455
N-((S)-3-((3aR,6aS)-5-(2,6-dimethylbenzoyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)-1-phenylpropyl)cyclobutanecarboxamide
CID 46888456
N-((S)-3-((3aR,6aS)-5-(2,6-dimethylbenzoyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)-1-phenylpropyl)cyclohexanecarboxamide
CID 46888478
N-((S)-3-((3aR,6aS)-5-(2,6-dimethylbenzoyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)-1-phenylpropyl)-4,4-difluorocyclohexanecarboxamide
CID 46888479
N-((S)-3-((3aR,6aS)-5-(2,6-dimethylbenzoyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)-1-phenylpropyl)benzamide
CID 46888480
N-((S)-3-((3aR,6aS)-5-(2,6-dimethylbenzoyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)-1-phenylpropyl)tetrahydrofuran-3-carboxamide
CID 46888497
N-((S)-3-((3aR,6aS)-5-(4-fluoro-2,6-dimethylbenzoyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)-1-phenylpropyl)cyclopentanecarboxamide
CID 46888525
N-[(1S)-3-[(3aS,6aR)-5-benzoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]acetamide
CID 49862299

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C)c1C(=O)N1CC2CN(CC[C@H](NC(=O)C(C)(C)O)c3ccccc3)CC2C1.
What is the InChIKey of 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?
The InChIKey is TVKNVSMMFXGHON-VHYCJAOWSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-19-9-8-10-20(2)25(19)26(32)31-17-22-15-30(16-23(22)18-31)14-13-24(21-11-6-5-7-12-21)29-27(33)28(3,4)34/h5-12,22-24,34H,13-18H2,1-4H3,(H,29,33)/t22?,23?,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 463.62 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69147126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).