(3aS,6aS)-5-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-2-(3-methylbut-2-enyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C22H34N4O2 — CID 133122890

IUPAC(3aS,6aS)-5-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-2-(3-methylbut-2-enyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(C)=CCN1C[C@H]2CN(Cc3cnc(CC4CCCC4)[nH]3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C22H34N4O2/c1-16(2)7-8-25-11-18-12-26(15-22(18,14-25)21(27)28)13-19-10-23-20(24-19)9-17-5-3-4-6-17/h7,10,17-18H,3-6,8-9,11-15H2,1-2H3,(H,23,24)(H,27,28)/t18-,22-/m0/s1
InChIKeyPQEUWAMJJTZKKP-AVRDEDQJSA-N
MW386.54 g/mol
LogP2.93
Rot. Bonds7

About (3aS,6aS)-5-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-2-(3-methylbut-2-enyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-2-(3-methylbut-2-enyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 133122890) has the molecular formula C22H34N4O2 and a molecular weight of 386.54 g/mol. Its IUPAC name is (3aS,6aS)-5-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-2-(3-methylbut-2-enyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-2-(3-methylbut-2-enyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID133122890
Molecular FormulaC22H34N4O2
Molecular Weight386.54 g/mol
Exact Mass386.27
IUPAC Name(3aS,6aS)-5-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-2-(3-methylbut-2-enyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(C)=CCN1C[C@H]2CN(Cc3cnc(CC4CCCC4)[nH]3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C22H34N4O2/c1-16(2)7-8-25-11-18-12-26(15-22(18,14-25)21(27)28)13-19-10-23-20(24-19)9-17-5-3-4-6-17/h7,10,17-18H,3-6,8-9,11-15H2,1-2H3,(H,23,24)(H,27,28)/t18-,22-/m0/s1
InChIKeyPQEUWAMJJTZKKP-AVRDEDQJSA-N
XLogP2.93
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-2-(3-methylbut-2-enyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-2-(3-methylbut-2-enyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 133122890) is (3aS,6aS)-5-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-2-(3-methylbut-2-enyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-2-(3-methylbut-2-enyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-2-(3-methylbut-2-enyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CC(C)=CCN1C[C@H]2CN(Cc3cnc(CC4CCCC4)[nH]3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-5-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-2-(3-methylbut-2-enyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is PQEUWAMJJTZKKP-AVRDEDQJSA-N. The full InChI is InChI=1S/C22H34N4O2/c1-16(2)7-8-25-11-18-12-26(15-22(18,14-25)21(27)28)13-19-10-23-20(24-19)9-17-5-3-4-6-17/h7,10,17-18H,3-6,8-9,11-15H2,1-2H3,(H,23,24)(H,27,28)/t18-,22-/m0/s1.
What are the key properties of (3aS,6aS)-5-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-2-(3-methylbut-2-enyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-2-(3-methylbut-2-enyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 386.54 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-2-(3-methylbut-2-enyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 133122890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).