[[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-1,4-dimethylpyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-aminopropanoate

C26H36N6O6 — CID 89331999

IUPAC[[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-1,4-dimethylpyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-aminopropanoate
SMILESCCCN(C(=O)OCOC(=O)C(C)N)C(=O)c1cn(C)c(/C(N)=N/c2cc(C(=O)NCC)ccc2C)c1C
InChIInChI=1S/C26H36N6O6/c1-7-11-32(26(36)38-14-37-25(35)17(5)27)24(34)19-13-31(6)21(16(19)4)22(28)30-20-12-18(10-9-15(20)3)23(33)29-8-2/h9-10,12-13,17H,7-8,11,14,27H2,1-6H3,(H2,28,30)(H,29,33)
InChIKeyPRXLXMRPWDTBNB-UHFFFAOYSA-N
MW528.61 g/mol
LogP2.27
Rot. Bonds10

About [[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-1,4-dimethylpyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-aminopropanoate

[[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-1,4-dimethylpyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-aminopropanoate (PubChem CID 89331999) has the molecular formula C26H36N6O6 and a molecular weight of 528.61 g/mol. Its IUPAC name is [[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-1,4-dimethylpyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-aminopropanoate.

Molecular Properties

Compound Name[[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-1,4-dimethylpyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-aminopropanoate
PubChem CID89331999
Molecular FormulaC26H36N6O6
Molecular Weight528.61 g/mol
Exact Mass528.27
IUPAC Name[[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-1,4-dimethylpyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-aminopropanoate
SMILESCCCN(C(=O)OCOC(=O)C(C)N)C(=O)c1cn(C)c(/C(N)=N/c2cc(C(=O)NCC)ccc2C)c1C
InChIInChI=1S/C26H36N6O6/c1-7-11-32(26(36)38-14-37-25(35)17(5)27)24(34)19-13-31(6)21(16(19)4)22(28)30-20-12-18(10-9-15(20)3)23(33)29-8-2/h9-10,12-13,17H,7-8,11,14,27H2,1-6H3,(H2,28,30)(H,29,33)
InChIKeyPRXLXMRPWDTBNB-UHFFFAOYSA-N
XLogP2.27
TPSA171.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-1,4-dimethylpyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-aminopropanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-1,4-dimethylpyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-aminopropanoate?
The IUPAC name of [[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-1,4-dimethylpyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-aminopropanoate (CID 89331999) is [[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-1,4-dimethylpyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-aminopropanoate.
What is the SMILES notation for [[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-1,4-dimethylpyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-aminopropanoate?
The canonical SMILES for [[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-1,4-dimethylpyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-aminopropanoate is CCCN(C(=O)OCOC(=O)C(C)N)C(=O)c1cn(C)c(/C(N)=N/c2cc(C(=O)NCC)ccc2C)c1C.
What is the InChIKey of [[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-1,4-dimethylpyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-aminopropanoate?
The InChIKey is PRXLXMRPWDTBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O6/c1-7-11-32(26(36)38-14-37-25(35)17(5)27)24(34)19-13-31(6)21(16(19)4)22(28)30-20-12-18(10-9-15(20)3)23(33)29-8-2/h9-10,12-13,17H,7-8,11,14,27H2,1-6H3,(H2,28,30)(H,29,33).
What are the key properties of [[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-1,4-dimethylpyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-aminopropanoate?
[[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-1,4-dimethylpyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-aminopropanoate has a molecular weight of 528.61 g/mol, XLogP of 2.27, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[N'-[5-(ethylcarbamoyl)-2-methylphenyl]carbamimidoyl]-1,4-dimethylpyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-aminopropanoate is sourced from PubChem (CID 89331999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).