(3aS,6aS)-2-cyclopentyl-5-[2-(1H-imidazol-5-yl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C17H24N4O3 — CID 50952619

IUPAC(3aS,6aS)-2-cyclopentyl-5-[2-(1H-imidazol-5-yl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(Cc1cnc[nH]1)N1C[C@@H]2CN(C3CCCC3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C17H24N4O3/c22-15(5-13-6-18-11-19-13)21-8-12-7-20(14-3-1-2-4-14)9-17(12,10-21)16(23)24/h6,11-12,14H,1-5,7-10H2,(H,18,19)(H,23,24)/t12-,17-/m0/s1
InChIKeyFGUGFRWEAVLWHO-SJCJKPOMSA-N
MW332.40 g/mol
LogP0.74
Rot. Bonds4

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

(3aS,6aS)-2-cyclopentyl-5-[2-(1H-imidazol-5-yl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 50952619) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is (3aS,6aS)-2-cyclopentyl-5-[2-(1H-imidazol-5-yl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-cyclopentyl-5-[2-(1H-imidazol-5-yl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID50952619
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name(3aS,6aS)-2-cyclopentyl-5-[2-(1H-imidazol-5-yl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(Cc1cnc[nH]1)N1C[C@@H]2CN(C3CCCC3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C17H24N4O3/c22-15(5-13-6-18-11-19-13)21-8-12-7-20(14-3-1-2-4-14)9-17(12,10-21)16(23)24/h6,11-12,14H,1-5,7-10H2,(H,18,19)(H,23,24)/t12-,17-/m0/s1
InChIKeyFGUGFRWEAVLWHO-SJCJKPOMSA-N
XLogP0.74
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-cyclopentyl-5-[2-(1H-imidazol-5-yl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-cyclopentyl-5-[2-(1H-imidazol-5-yl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 50952619) is (3aS,6aS)-2-cyclopentyl-5-[2-(1H-imidazol-5-yl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-cyclopentyl-5-[2-(1H-imidazol-5-yl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-cyclopentyl-5-[2-(1H-imidazol-5-yl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C(Cc1cnc[nH]1)N1C[C@@H]2CN(C3CCCC3)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-2-cyclopentyl-5-[2-(1H-imidazol-5-yl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is FGUGFRWEAVLWHO-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H24N4O3/c22-15(5-13-6-18-11-19-13)21-8-12-7-20(14-3-1-2-4-14)9-17(12,10-21)16(23)24/h6,11-12,14H,1-5,7-10H2,(H,18,19)(H,23,24)/t12-,17-/m0/s1.
What are the key properties of (3aS,6aS)-2-cyclopentyl-5-[2-(1H-imidazol-5-yl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-cyclopentyl-5-[2-(1H-imidazol-5-yl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 332.40 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-cyclopentyl-5-[2-(1H-imidazol-5-yl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 50952619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).