[[4-methyl-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-aminopropanoate

C26H31N7O7 — CID 136606879

IUPAC[[4-methyl-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-aminopropanoate
SMILESCCCN(C(=O)OCOC(=O)C(C)N)C(=O)c1c[nH]c(/C(N)=N/c2cc(C(=O)Nc3ccon3)ccc2C)c1C
InChIInChI=1S/C26H31N7O7/c1-5-9-33(26(37)39-13-38-25(36)16(4)27)24(35)18-12-29-21(15(18)3)22(28)30-19-11-17(7-6-14(19)2)23(34)31-20-8-10-40-32-20/h6-8,10-12,16,29H,5,9,13,27H2,1-4H3,(H2,28,30)(H,31,32,34)
InChIKeySNHTWDVHSYWDIY-UHFFFAOYSA-N
MW553.58 g/mol
LogP2.75
Rot. Bonds10

About [[4-methyl-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-aminopropanoate

[[4-methyl-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-aminopropanoate (PubChem CID 136606879) has the molecular formula C26H31N7O7 and a molecular weight of 553.58 g/mol. Its IUPAC name is [[4-methyl-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-aminopropanoate.

Molecular Properties

Compound Name[[4-methyl-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-aminopropanoate
PubChem CID136606879
Molecular FormulaC26H31N7O7
Molecular Weight553.58 g/mol
Exact Mass553.23
IUPAC Name[[4-methyl-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-aminopropanoate
SMILESCCCN(C(=O)OCOC(=O)C(C)N)C(=O)c1c[nH]c(/C(N)=N/c2cc(C(=O)Nc3ccon3)ccc2C)c1C
InChIInChI=1S/C26H31N7O7/c1-5-9-33(26(37)39-13-38-25(36)16(4)27)24(35)18-12-29-21(15(18)3)22(28)30-19-11-17(7-6-14(19)2)23(34)31-20-8-10-40-32-20/h6-8,10-12,16,29H,5,9,13,27H2,1-4H3,(H2,28,30)(H,31,32,34)
InChIKeySNHTWDVHSYWDIY-UHFFFAOYSA-N
XLogP2.75
TPSA208.23 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.58
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 [[4-methyl-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-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 [[4-methyl-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-aminopropanoate?
The IUPAC name of [[4-methyl-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-aminopropanoate (CID 136606879) is [[4-methyl-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-aminopropanoate.
What is the SMILES notation for [[4-methyl-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-aminopropanoate?
The canonical SMILES for [[4-methyl-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-aminopropanoate is CCCN(C(=O)OCOC(=O)C(C)N)C(=O)c1c[nH]c(/C(N)=N/c2cc(C(=O)Nc3ccon3)ccc2C)c1C.
What is the InChIKey of [[4-methyl-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-aminopropanoate?
The InChIKey is SNHTWDVHSYWDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O7/c1-5-9-33(26(37)39-13-38-25(36)16(4)27)24(35)18-12-29-21(15(18)3)22(28)30-19-11-17(7-6-14(19)2)23(34)31-20-8-10-40-32-20/h6-8,10-12,16,29H,5,9,13,27H2,1-4H3,(H2,28,30)(H,31,32,34).
What are the key properties of [[4-methyl-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-aminopropanoate?
[[4-methyl-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-aminopropanoate has a molecular weight of 553.58 g/mol, XLogP of 2.75, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-methyl-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-aminopropanoate is sourced from PubChem (CID 136606879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).