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

C30H36N4O2 — CID 11505313

IUPACN-[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
SMILESCc1cccc(C)c1C(=O)N1CC2CN(CCC(NC(=O)c3cccn3C)c3ccccc3)C[C@H]2C1
InChIInChI=1S/C30H36N4O2/c1-21-9-7-10-22(2)28(21)30(36)34-19-24-17-33(18-25(24)20-34)16-14-26(23-11-5-4-6-12-23)31-29(35)27-13-8-15-32(27)3/h4-13,15,24-26H,14,16-20H2,1-3H3,(H,31,35)/t24-,25?,26?/m0/s1
InChIKeyARHNXYAHXJPLRC-IHSPPPAMSA-N
MW484.64 g/mol
LogP4.21
Rot. Bonds7

About 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

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 (PubChem CID 11505313) has the molecular formula C30H36N4O2 and a molecular weight of 484.64 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]-1-methylpyrrole-2-carboxamide.

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]-1-methylpyrrole-2-carboxamide
PubChem CID11505313
Molecular FormulaC30H36N4O2
Molecular Weight484.64 g/mol
Exact Mass484.28
IUPAC NameN-[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
SMILESCc1cccc(C)c1C(=O)N1CC2CN(CCC(NC(=O)c3cccn3C)c3ccccc3)C[C@H]2C1
InChIInChI=1S/C30H36N4O2/c1-21-9-7-10-22(2)28(21)30(36)34-19-24-17-33(18-25(24)20-34)16-14-26(23-11-5-4-6-12-23)31-29(35)27-13-8-15-32(27)3/h4-13,15,24-26H,14,16-20H2,1-3H3,(H,31,35)/t24-,25?,26?/m0/s1
InChIKeyARHNXYAHXJPLRC-IHSPPPAMSA-N
XLogP4.21
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[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-[(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-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methylsulfonylbenzamide
CID 73003293
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
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
(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-(2,6-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
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-bromo-6-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide
CID 11520255
[(2S)-1-acetylpyrrolidin-2-yl] N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate
CID 69150139

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]-1-methylpyrrole-2-carboxamide?
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]-1-methylpyrrole-2-carboxamide (CID 11505313) is 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.
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]-1-methylpyrrole-2-carboxamide?
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]-1-methylpyrrole-2-carboxamide is Cc1cccc(C)c1C(=O)N1CC2CN(CCC(NC(=O)c3cccn3C)c3ccccc3)C[C@H]2C1.
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]-1-methylpyrrole-2-carboxamide?
The InChIKey is ARHNXYAHXJPLRC-IHSPPPAMSA-N. The full InChI is InChI=1S/C30H36N4O2/c1-21-9-7-10-22(2)28(21)30(36)34-19-24-17-33(18-25(24)20-34)16-14-26(23-11-5-4-6-12-23)31-29(35)27-13-8-15-32(27)3/h4-13,15,24-26H,14,16-20H2,1-3H3,(H,31,35)/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]-1-methylpyrrole-2-carboxamide?
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 has a molecular weight of 484.64 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 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]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 11505313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).