N-[(1S)-3-[(3aS,6aR)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzamide

C31H35N3O2 — CID 46888480

IUPACN-[(1S)-3-[(3aS,6aR)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzamide
SMILESCc1cccc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)c3ccccc3)c3ccccc3)C[C@H]2C1
InChIInChI=1S/C31H35N3O2/c1-22-10-9-11-23(2)29(22)31(36)34-20-26-18-33(19-27(26)21-34)17-16-28(24-12-5-3-6-13-24)32-30(35)25-14-7-4-8-15-25/h3-15,26-28H,16-21H2,1-2H3,(H,32,35)/t26-,27+,28-/m0/s1
InChIKeyHZRBQOVFGXEZMI-IARZGTGTSA-N
MW481.64 g/mol
LogP4.87
Rot. Bonds7

About N-[(1S)-3-[(3aS,6aR)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzamide

N-[(1S)-3-[(3aS,6aR)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzamide (PubChem CID 46888480) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is N-[(1S)-3-[(3aS,6aR)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzamide.

Molecular Properties

Compound NameN-[(1S)-3-[(3aS,6aR)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzamide
PubChem CID46888480
Molecular FormulaC31H35N3O2
Molecular Weight481.64 g/mol
Exact Mass481.27
IUPAC NameN-[(1S)-3-[(3aS,6aR)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzamide
SMILESCc1cccc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)c3ccccc3)c3ccccc3)C[C@H]2C1
InChIInChI=1S/C31H35N3O2/c1-22-10-9-11-23(2)29(22)31(36)34-20-26-18-33(19-27(26)21-34)17-16-28(24-12-5-3-6-13-24)32-30(35)25-14-7-4-8-15-25/h3-15,26-28H,16-21H2,1-2H3,(H,32,35)/t26-,27+,28-/m0/s1
InChIKeyHZRBQOVFGXEZMI-IARZGTGTSA-N
XLogP4.87
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1S)-3-[(3aS,6aR)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[(3aS,6aR)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzamide?
The IUPAC name of N-[(1S)-3-[(3aS,6aR)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzamide (CID 46888480) is N-[(1S)-3-[(3aS,6aR)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzamide.
What is the SMILES notation for N-[(1S)-3-[(3aS,6aR)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzamide?
The canonical SMILES for N-[(1S)-3-[(3aS,6aR)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzamide is Cc1cccc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)c3ccccc3)c3ccccc3)C[C@H]2C1.
What is the InChIKey of N-[(1S)-3-[(3aS,6aR)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzamide?
The InChIKey is HZRBQOVFGXEZMI-IARZGTGTSA-N. The full InChI is InChI=1S/C31H35N3O2/c1-22-10-9-11-23(2)29(22)31(36)34-20-26-18-33(19-27(26)21-34)17-16-28(24-12-5-3-6-13-24)32-30(35)25-14-7-4-8-15-25/h3-15,26-28H,16-21H2,1-2H3,(H,32,35)/t26-,27+,28-/m0/s1.
What are the key properties of N-[(1S)-3-[(3aS,6aR)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzamide?
N-[(1S)-3-[(3aS,6aR)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzamide has a molecular weight of 481.64 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[(3aS,6aR)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzamide is sourced from PubChem (CID 46888480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).