N-[3-[(3aS)-5-(2-bromo-6-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide

C29H36BrN3O2 — CID 11520255

IUPACN-[3-[(3aS)-5-(2-bromo-6-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide
SMILESCc1cccc(Br)c1C(=O)N1CC2CN(CCC(NC(=O)C3CCCC3)c3ccccc3)C[C@H]2C1
InChIInChI=1S/C29H36BrN3O2/c1-20-8-7-13-25(30)27(20)29(35)33-18-23-16-32(17-24(23)19-33)15-14-26(21-9-3-2-4-10-21)31-28(34)22-11-5-6-12-22/h2-4,7-10,13,22-24,26H,5-6,11-12,14-19H2,1H3,(H,31,34)/t23-,24?,26?/m0/s1
InChIKeyFEKLMOYIRVPVGP-JHUWLELGSA-N
MW538.53 g/mol
LogP5.20
Rot. Bonds7

About N-[3-[(3aS)-5-(2-bromo-6-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide

N-[3-[(3aS)-5-(2-bromo-6-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide (PubChem CID 11520255) has the molecular formula C29H36BrN3O2 and a molecular weight of 538.53 g/mol. Its IUPAC name is N-[3-[(3aS)-5-(2-bromo-6-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[3-[(3aS)-5-(2-bromo-6-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide
PubChem CID11520255
Molecular FormulaC29H36BrN3O2
Molecular Weight538.53 g/mol
Exact Mass537.20
IUPAC NameN-[3-[(3aS)-5-(2-bromo-6-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide
SMILESCc1cccc(Br)c1C(=O)N1CC2CN(CCC(NC(=O)C3CCCC3)c3ccccc3)C[C@H]2C1
InChIInChI=1S/C29H36BrN3O2/c1-20-8-7-13-25(30)27(20)29(35)33-18-23-16-32(17-24(23)19-33)15-14-26(21-9-3-2-4-10-21)31-28(34)22-11-5-6-12-22/h2-4,7-10,13,22-24,26H,5-6,11-12,14-19H2,1H3,(H,31,34)/t23-,24?,26?/m0/s1
InChIKeyFEKLMOYIRVPVGP-JHUWLELGSA-N
XLogP5.20
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.53
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[(3aS)-5-(2,4-dimethyl-1-oxidopyridin-1-ium-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide
CID 91351033
N-[3-[(3aS)-5-(4-fluoro-2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide
CID 91123202
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
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)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide
CID 90851082
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-[1-[(2S)-2-hydroxypropyl]-2,4-dimethyl-6-oxopyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide
CID 24742447
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-(2,4-dimethyl-1-oxidopyridin-1-ium-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 91089567
(2R)-2-[5-[2-[(3S)-3-(cyclopentanecarbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxypropanoic acid
CID 24742622
1-(cyclopentanecarbonyl)-N-[(1S)-1-phenyl-3-[5-(1,2,4-trimethyl-6-oxopyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]azetidine-3-carboxamide
CID 140518539

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3aS)-5-(2-bromo-6-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide?
The IUPAC name of 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) is N-[3-[(3aS)-5-(2-bromo-6-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[3-[(3aS)-5-(2-bromo-6-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide?
The canonical SMILES for N-[3-[(3aS)-5-(2-bromo-6-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide is Cc1cccc(Br)c1C(=O)N1CC2CN(CCC(NC(=O)C3CCCC3)c3ccccc3)C[C@H]2C1.
What is the InChIKey of N-[3-[(3aS)-5-(2-bromo-6-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide?
The InChIKey is FEKLMOYIRVPVGP-JHUWLELGSA-N. The full InChI is InChI=1S/C29H36BrN3O2/c1-20-8-7-13-25(30)27(20)29(35)33-18-23-16-32(17-24(23)19-33)15-14-26(21-9-3-2-4-10-21)31-28(34)22-11-5-6-12-22/h2-4,7-10,13,22-24,26H,5-6,11-12,14-19H2,1H3,(H,31,34)/t23-,24?,26?/m0/s1.
What are the key properties of N-[3-[(3aS)-5-(2-bromo-6-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide?
N-[3-[(3aS)-5-(2-bromo-6-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide has a molecular weight of 538.53 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3aS)-5-(2-bromo-6-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide is sourced from PubChem (CID 11520255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).