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

C29H38N4O3 — CID 91351033

IUPACN-[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
SMILESCc1cc[n+]([O-])c(C)c1C(=O)N1CC2CN(CCC(NC(=O)C3CCCC3)c3ccccc3)C[C@H]2C1
InChIInChI=1S/C29H38N4O3/c1-20-12-15-33(36)21(2)27(20)29(35)32-18-24-16-31(17-25(24)19-32)14-13-26(22-8-4-3-5-9-22)30-28(34)23-10-6-7-11-23/h3-5,8-9,12,15,23-26H,6-7,10-11,13-14,16-19H2,1-2H3,(H,30,34)/t24-,25?,26?/m0/s1
InChIKeyCPBYZXDHZNHBGI-IHSPPPAMSA-N
MW490.65 g/mol
LogP3.38
Rot. Bonds7

About 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

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 (PubChem CID 91351033) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID91351033
Molecular FormulaC29H38N4O3
Molecular Weight490.65 g/mol
Exact Mass490.29
IUPAC NameN-[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
SMILESCc1cc[n+]([O-])c(C)c1C(=O)N1CC2CN(CCC(NC(=O)C3CCCC3)c3ccccc3)C[C@H]2C1
InChIInChI=1S/C29H38N4O3/c1-20-12-15-33(36)21(2)27(20)29(35)32-18-24-16-31(17-25(24)19-32)14-13-26(22-8-4-3-5-9-22)30-28(34)23-10-6-7-11-23/h3-5,8-9,12,15,23-26H,6-7,10-11,13-14,16-19H2,1-2H3,(H,30,34)/t24-,25?,26?/m0/s1
InChIKeyCPBYZXDHZNHBGI-IHSPPPAMSA-N
XLogP3.38
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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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]-4,4-difluorocyclohexane-1-carboxamide
CID 91089567
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
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
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
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
(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
(2S)-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 24742528
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
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 69149817
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-[(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-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]acetamide
CID 73014592

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc[n+]([O-])c(C)c1C(=O)N1CC2CN(CCC(NC(=O)C3CCCC3)c3ccccc3)C[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is CPBYZXDHZNHBGI-IHSPPPAMSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-20-12-15-33(36)21(2)27(20)29(35)32-18-24-16-31(17-25(24)19-32)14-13-26(22-8-4-3-5-9-22)30-28(34)23-10-6-7-11-23/h3-5,8-9,12,15,23-26H,6-7,10-11,13-14,16-19H2,1-2H3,(H,30,34)/t24-,25?,26?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 490.65 g/mol, XLogP of 3.38, 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-(2,4-dimethyl-1-oxidopyridin-1-ium-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide is sourced from PubChem (CID 91351033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).