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

C26H29N5O5 — CID 21476565

IUPAC2-(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
SMILES[H]/N=C(\N)c1ccc(C2C3C(=O)N(c4ccccc4)C(=O)C3C(C(=O)O)(C(C)C)N2CCC(N)=O)cc1
InChIInChI=1S/C26H29N5O5/c1-14(2)26(25(35)36)20-19(23(33)31(24(20)34)17-6-4-3-5-7-17)21(30(26)13-12-18(27)32)15-8-10-16(11-9-15)22(28)29/h3-11,14,19-21H,12-13H2,1-2H3,(H2,27,32)(H3,28,29)(H,35,36)
InChIKeyZADMVPCEBIZYRC-UHFFFAOYSA-N
MW491.55 g/mol
LogP1.49
Rot. Bonds8

About 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

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 (PubChem CID 21476565) has the molecular formula C26H29N5O5 and a molecular weight of 491.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID21476565
Molecular FormulaC26H29N5O5
Molecular Weight491.55 g/mol
Exact Mass491.22
IUPAC Name2-(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
SMILES[H]/N=C(\N)c1ccc(C2C3C(=O)N(c4ccccc4)C(=O)C3C(C(=O)O)(C(C)C)N2CCC(N)=O)cc1
InChIInChI=1S/C26H29N5O5/c1-14(2)26(25(35)36)20-19(23(33)31(24(20)34)17-6-4-3-5-7-17)21(30(26)13-12-18(27)32)15-8-10-16(11-9-15)22(28)29/h3-11,14,19-21H,12-13H2,1-2H3,(H2,27,32)(H3,28,29)(H,35,36)
InChIKeyZADMVPCEBIZYRC-UHFFFAOYSA-N
XLogP1.49
TPSA170.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 51.49
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\N)c1ccc(C2C3C(=O)N(c4ccccc4)C(=O)C3C(C(=O)O)(C(C)C)N2CCC(N)=O)cc1.
What is the InChIKey of 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?
The InChIKey is ZADMVPCEBIZYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5/c1-14(2)26(25(35)36)20-19(23(33)31(24(20)34)17-6-4-3-5-7-17)21(30(26)13-12-18(27)32)15-8-10-16(11-9-15)22(28)29/h3-11,14,19-21H,12-13H2,1-2H3,(H2,27,32)(H3,28,29)(H,35,36).
What are the key properties of 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?
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 has a molecular weight of 491.55 g/mol, XLogP of 1.49, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 21476565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).