(3aS,6aR)-3-(1H-imidazol-5-ylmethyl)-4,6-dioxo-1-phenyl-5-(1H-pyrrol-2-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C21H19N5O4 — CID 101044750

IUPAC(3aS,6aR)-3-(1H-imidazol-5-ylmethyl)-4,6-dioxo-1-phenyl-5-(1H-pyrrol-2-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C1[C@H]2C(c3ccccc3)NC(Cc3cnc[nH]3)(C(=O)O)[C@H]2C(=O)N1c1ccc[nH]1
InChIInChI=1S/C21H19N5O4/c27-18-15-16(19(28)26(18)14-7-4-8-23-14)21(20(29)30,9-13-10-22-11-24-13)25-17(15)12-5-2-1-3-6-12/h1-8,10-11,15-17,23,25H,9H2,(H,22,24)(H,29,30)/t15-,16-,17?,21?/m1/s1
InChIKeyRAKZJZMAPOLHHO-UJZKCHAJSA-N
MW405.41 g/mol
LogP1.25
Rot. Bonds5

About (3aS,6aR)-3-(1H-imidazol-5-ylmethyl)-4,6-dioxo-1-phenyl-5-(1H-pyrrol-2-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

(3aS,6aR)-3-(1H-imidazol-5-ylmethyl)-4,6-dioxo-1-phenyl-5-(1H-pyrrol-2-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 101044750) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is (3aS,6aR)-3-(1H-imidazol-5-ylmethyl)-4,6-dioxo-1-phenyl-5-(1H-pyrrol-2-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-3-(1H-imidazol-5-ylmethyl)-4,6-dioxo-1-phenyl-5-(1H-pyrrol-2-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID101044750
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Name(3aS,6aR)-3-(1H-imidazol-5-ylmethyl)-4,6-dioxo-1-phenyl-5-(1H-pyrrol-2-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C1[C@H]2C(c3ccccc3)NC(Cc3cnc[nH]3)(C(=O)O)[C@H]2C(=O)N1c1ccc[nH]1
InChIInChI=1S/C21H19N5O4/c27-18-15-16(19(28)26(18)14-7-4-8-23-14)21(20(29)30,9-13-10-22-11-24-13)25-17(15)12-5-2-1-3-6-12/h1-8,10-11,15-17,23,25H,9H2,(H,22,24)(H,29,30)/t15-,16-,17?,21?/m1/s1
InChIKeyRAKZJZMAPOLHHO-UJZKCHAJSA-N
XLogP1.25
TPSA131.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,3S,3aR,6aR)-5-(4-chlorophenyl)-1-(2-hydroxy-3-methoxyphenyl)-3-(1H-imidazol-5-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 40842107
(1R,3R,3aR,6aS)-3-benzyl-1-(4-fluorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 98091373
(1R,3S,3aS,6aS)-3-benzyl-5-(2-methoxyphenyl)-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 98461692
5-(4-acetylphenyl)-3-benzyl-1-[4-(dimethylamino)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5013893
3-benzyl-5-(4-fluorophenyl)-1-(4-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 46246371
3-benzyl-5-(2-methylphenyl)-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5009766
5-(4-ethylphenyl)-3-(1H-indol-3-ylmethyl)-1-(4-methoxycarbonylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3821992
(1R,3S,3aS,6aR)-3-benzyl-5-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 129419680
1-(4-acetyloxyphenyl)-5-(3-chloro-4-methylphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3827803
(1R,3S,3aR,6aS)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 100866354
(1S,3R,3aR,6aR)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 40962664
(1S,3S,3aS,6aR)-5-(4-chlorophenyl)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 98364363

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-(1H-imidazol-5-ylmethyl)-4,6-dioxo-1-phenyl-5-(1H-pyrrol-2-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of (3aS,6aR)-3-(1H-imidazol-5-ylmethyl)-4,6-dioxo-1-phenyl-5-(1H-pyrrol-2-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 101044750) is (3aS,6aR)-3-(1H-imidazol-5-ylmethyl)-4,6-dioxo-1-phenyl-5-(1H-pyrrol-2-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-3-(1H-imidazol-5-ylmethyl)-4,6-dioxo-1-phenyl-5-(1H-pyrrol-2-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for (3aS,6aR)-3-(1H-imidazol-5-ylmethyl)-4,6-dioxo-1-phenyl-5-(1H-pyrrol-2-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is O=C1[C@H]2C(c3ccccc3)NC(Cc3cnc[nH]3)(C(=O)O)[C@H]2C(=O)N1c1ccc[nH]1.
What is the InChIKey of (3aS,6aR)-3-(1H-imidazol-5-ylmethyl)-4,6-dioxo-1-phenyl-5-(1H-pyrrol-2-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is RAKZJZMAPOLHHO-UJZKCHAJSA-N. The full InChI is InChI=1S/C21H19N5O4/c27-18-15-16(19(28)26(18)14-7-4-8-23-14)21(20(29)30,9-13-10-22-11-24-13)25-17(15)12-5-2-1-3-6-12/h1-8,10-11,15-17,23,25H,9H2,(H,22,24)(H,29,30)/t15-,16-,17?,21?/m1/s1.
What are the key properties of (3aS,6aR)-3-(1H-imidazol-5-ylmethyl)-4,6-dioxo-1-phenyl-5-(1H-pyrrol-2-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
(3aS,6aR)-3-(1H-imidazol-5-ylmethyl)-4,6-dioxo-1-phenyl-5-(1H-pyrrol-2-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 405.41 g/mol, XLogP of 1.25, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-(1H-imidazol-5-ylmethyl)-4,6-dioxo-1-phenyl-5-(1H-pyrrol-2-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 101044750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).