3-butan-2-yl-1-(4-carbamimidoylphenyl)-5-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C25H34N4O4 — CID 21476598

IUPAC3-butan-2-yl-1-(4-carbamimidoylphenyl)-5-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(C2NC(C(=O)O)(C(C)CC)C3C(=O)N(CC4CCCCC4)C(=O)C23)cc1
InChIInChI=1S/C25H34N4O4/c1-3-14(2)25(24(32)33)19-18(20(28-25)16-9-11-17(12-10-16)21(26)27)22(30)29(23(19)31)13-15-7-5-4-6-8-15/h9-12,14-15,18-20,28H,3-8,13H2,1-2H3,(H3,26,27)(H,32,33)
InChIKeyQHJMCLPTMPGVCE-UHFFFAOYSA-N
MW454.57 g/mol
LogP2.67
Rot. Bonds7

About 3-butan-2-yl-1-(4-carbamimidoylphenyl)-5-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

3-butan-2-yl-1-(4-carbamimidoylphenyl)-5-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 21476598) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is 3-butan-2-yl-1-(4-carbamimidoylphenyl)-5-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name3-butan-2-yl-1-(4-carbamimidoylphenyl)-5-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID21476598
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC Name3-butan-2-yl-1-(4-carbamimidoylphenyl)-5-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(C2NC(C(=O)O)(C(C)CC)C3C(=O)N(CC4CCCCC4)C(=O)C23)cc1
InChIInChI=1S/C25H34N4O4/c1-3-14(2)25(24(32)33)19-18(20(28-25)16-9-11-17(12-10-16)21(26)27)22(30)29(23(19)31)13-15-7-5-4-6-8-15/h9-12,14-15,18-20,28H,3-8,13H2,1-2H3,(H3,26,27)(H,32,33)
InChIKeyQHJMCLPTMPGVCE-UHFFFAOYSA-N
XLogP2.67
TPSA136.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-(4-acetylphenyl)-3-butan-2-yl-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3763682
5-ethyl-4,6-dioxo-1-(4-phenylphenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3374082
3-butan-2-yl-5-(2-methylphenyl)-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5160054
3-butan-2-yl-5-tert-butyl-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3766342
3-butan-2-yl-5-(3-chloro-4-methylphenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3778052
5-butyl-1-(4-cyanophenyl)-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3760394
(2R)-2-(4-carbamimidoylanilino)-2-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]acetic acid
CID 57312993
5-benzyl-3-(1-hydroxyethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3744558
1-(3-chlorophenyl)-5-ethyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3857490
5-(3-amino-3-oxopropyl)-6-(4-carbamimidoylphenyl)-2-methyl-1,3-dioxo-4-propan-2-yl-6,6a-dihydro-3aH-pyrrolo[3,4-c]pyrrole-4-carboxylic acid
CID 21476574
5-(4-acetylphenyl)-4,6-dioxo-1-(4-phenylphenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3800420
5-benzyl-1-naphthalen-2-yl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3871998

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(4-carbamimidoylphenyl)-5-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 3-butan-2-yl-1-(4-carbamimidoylphenyl)-5-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 21476598) is 3-butan-2-yl-1-(4-carbamimidoylphenyl)-5-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 3-butan-2-yl-1-(4-carbamimidoylphenyl)-5-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 3-butan-2-yl-1-(4-carbamimidoylphenyl)-5-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is [H]/N=C(\N)c1ccc(C2NC(C(=O)O)(C(C)CC)C3C(=O)N(CC4CCCCC4)C(=O)C23)cc1.
What is the InChIKey of 3-butan-2-yl-1-(4-carbamimidoylphenyl)-5-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is QHJMCLPTMPGVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4/c1-3-14(2)25(24(32)33)19-18(20(28-25)16-9-11-17(12-10-16)21(26)27)22(30)29(23(19)31)13-15-7-5-4-6-8-15/h9-12,14-15,18-20,28H,3-8,13H2,1-2H3,(H3,26,27)(H,32,33).
What are the key properties of 3-butan-2-yl-1-(4-carbamimidoylphenyl)-5-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
3-butan-2-yl-1-(4-carbamimidoylphenyl)-5-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 454.57 g/mol, XLogP of 2.67, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-(4-carbamimidoylphenyl)-5-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 21476598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).