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

C31H41N3O2 — CID 46888478

IUPACN-[(1S)-3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclohexanecarboxamide
SMILESCc1cccc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)C3CCCCC3)c3ccccc3)C[C@H]2C1
InChIInChI=1S/C31H41N3O2/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/h3,5-6,9-13,25-28H,4,7-8,14-21H2,1-2H3,(H,32,35)/t26-,27+,28-/m0/s1
InChIKeyKJCADBPKNMSYRY-IARZGTGTSA-N
MW487.69 g/mol
LogP5.14
Rot. Bonds7

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

N-[(1S)-3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclohexanecarboxamide (PubChem CID 46888478) has the molecular formula C31H41N3O2 and a molecular weight of 487.69 g/mol. Its IUPAC name is N-[(1S)-3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclohexanecarboxamide
PubChem CID46888478
Molecular FormulaC31H41N3O2
Molecular Weight487.69 g/mol
Exact Mass487.32
IUPAC NameN-[(1S)-3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclohexanecarboxamide
SMILESCc1cccc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)C3CCCCC3)c3ccccc3)C[C@H]2C1
InChIInChI=1S/C31H41N3O2/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/h3,5-6,9-13,25-28H,4,7-8,14-21H2,1-2H3,(H,32,35)/t26-,27+,28-/m0/s1
InChIKeyKJCADBPKNMSYRY-IARZGTGTSA-N
XLogP5.14
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.69
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

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[3H]Gsk931145
CID 73755091
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CID 23650547
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CID 44590394
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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclohexanecarboxamide?
The IUPAC name of N-[(1S)-3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclohexanecarboxamide (CID 46888478) is N-[(1S)-3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(1S)-3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclohexanecarboxamide?
The canonical SMILES for N-[(1S)-3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclohexanecarboxamide 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-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclohexanecarboxamide?
The InChIKey is KJCADBPKNMSYRY-IARZGTGTSA-N. The full InChI is InChI=1S/C31H41N3O2/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/h3,5-6,9-13,25-28H,4,7-8,14-21H2,1-2H3,(H,32,35)/t26-,27+,28-/m0/s1.
What are the key properties of N-[(1S)-3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclohexanecarboxamide?
N-[(1S)-3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclohexanecarboxamide has a molecular weight of 487.69 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclohexanecarboxamide is sourced from PubChem (CID 46888478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).