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

C21H27N5O5 — CID 21476574

IUPAC5-(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
SMILES[H]/N=C(\N)c1ccc(C2C3C(=O)N(C)C(=O)C3C(C(=O)O)(C(C)C)N2CCC(N)=O)cc1
InChIInChI=1S/C21H27N5O5/c1-10(2)21(20(30)31)15-14(18(28)25(3)19(15)29)16(26(21)9-8-13(22)27)11-4-6-12(7-5-11)17(23)24/h4-7,10,14-16H,8-9H2,1-3H3,(H2,22,27)(H3,23,24)(H,30,31)
InChIKeyAVSSDAYRYPRRCJ-UHFFFAOYSA-N
MW429.48 g/mol
LogP-0.09
Rot. Bonds7

About 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

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 (PubChem CID 21476574) has the molecular formula C21H27N5O5 and a molecular weight of 429.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID21476574
Molecular FormulaC21H27N5O5
Molecular Weight429.48 g/mol
Exact Mass429.20
IUPAC Name5-(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
SMILES[H]/N=C(\N)c1ccc(C2C3C(=O)N(C)C(=O)C3C(C(=O)O)(C(C)C)N2CCC(N)=O)cc1
InChIInChI=1S/C21H27N5O5/c1-10(2)21(20(30)31)15-14(18(28)25(3)19(15)29)16(26(21)9-8-13(22)27)11-4-6-12(7-5-11)17(23)24/h4-7,10,14-16H,8-9H2,1-3H3,(H2,22,27)(H3,23,24)(H,30,31)
InChIKeyAVSSDAYRYPRRCJ-UHFFFAOYSA-N
XLogP-0.09
TPSA170.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-amino-3-oxopropyl)-1-(4-carbamimidoylphenyl)-4,6-dioxo-5-phenyl-3-propan-2-yl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 21476565
1-(4-carbamimidoylphenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 21476596
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
4-(5-acetyl-2-butyl-6-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-4-yl)benzenecarboximidamide
CID 85095103
4-(4-carbamimidoylphenyl)-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylic acid
CID 142672603
acetic acid;4-(1,3-dioxolan-2-yl)benzenecarboximidamide
CID 53487554
4-[(3aR,4S,8aR,8bS)-2-benzhydryl-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide
CID 102246034
4-[(3aS,4R,9aS,9bR)-2-benzyl-1,3-dioxo-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizin-4-yl]benzenecarboximidamide
CID 101055143
benzenecarboximidamide;propanoic acid
CID 159833627
4-[(3aR,4S,7S,8aR,8bS)-2-benzyl-7-hydroxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide
CID 22879029
4-[(1S,3aR,4S,8bS)-2-[(4-fluorophenyl)methyl]-3-oxo-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide
CID 101256536
4-[(3aR,4S,8aR,8bS)-2-methyl-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]-3-fluorobenzenecarboximidamide
CID 102511091

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\N)c1ccc(C2C3C(=O)N(C)C(=O)C3C(C(=O)O)(C(C)C)N2CCC(N)=O)cc1.
What is the InChIKey of 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?
The InChIKey is AVSSDAYRYPRRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5/c1-10(2)21(20(30)31)15-14(18(28)25(3)19(15)29)16(26(21)9-8-13(22)27)11-4-6-12(7-5-11)17(23)24/h4-7,10,14-16H,8-9H2,1-3H3,(H2,22,27)(H3,23,24)(H,30,31).
What are the key properties of 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?
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 has a molecular weight of 429.48 g/mol, XLogP of -0.09, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 21476574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).