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

C25H28N6O8 — CID 136606975

IUPAC[[4-methyl-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxyacetate
SMILESCCCN(C(=O)OCOC(=O)CO)C(=O)c1c[nH]c(/C(N)=N/c2cc(C(=O)Nc3ccon3)ccc2C)c1C
InChIInChI=1S/C25H28N6O8/c1-4-8-31(25(36)38-13-37-20(33)12-32)24(35)17-11-27-21(15(17)3)22(26)28-18-10-16(6-5-14(18)2)23(34)29-19-7-9-39-30-19/h5-7,9-11,27,32H,4,8,12-13H2,1-3H3,(H2,26,28)(H,29,30,34)
InChIKeyAGMRKWIFZWSOPW-UHFFFAOYSA-N
MW540.53 g/mol
LogP2.39
Rot. Bonds10

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

[[4-methyl-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxyacetate (PubChem CID 136606975) has the molecular formula C25H28N6O8 and a molecular weight of 540.53 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-hydroxyacetate.

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-hydroxyacetate
PubChem CID136606975
Molecular FormulaC25H28N6O8
Molecular Weight540.53 g/mol
Exact Mass540.20
IUPAC Name[[4-methyl-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxyacetate
SMILESCCCN(C(=O)OCOC(=O)CO)C(=O)c1c[nH]c(/C(N)=N/c2cc(C(=O)Nc3ccon3)ccc2C)c1C
InChIInChI=1S/C25H28N6O8/c1-4-8-31(25(36)38-13-37-20(33)12-32)24(35)17-11-27-21(15(17)3)22(26)28-18-10-16(6-5-14(18)2)23(34)29-19-7-9-39-30-19/h5-7,9-11,27,32H,4,8,12-13H2,1-3H3,(H2,26,28)(H,29,30,34)
InChIKeyAGMRKWIFZWSOPW-UHFFFAOYSA-N
XLogP2.39
TPSA202.44 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.53
LogP ≤ 52.39
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'}

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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-hydroxyacetate?
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-hydroxyacetate (CID 136606975) is [[4-methyl-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxyacetate.
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-hydroxyacetate?
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-hydroxyacetate is CCCN(C(=O)OCOC(=O)CO)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-hydroxyacetate?
The InChIKey is AGMRKWIFZWSOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O8/c1-4-8-31(25(36)38-13-37-20(33)12-32)24(35)17-11-27-21(15(17)3)22(26)28-18-10-16(6-5-14(18)2)23(34)29-19-7-9-39-30-19/h5-7,9-11,27,32H,4,8,12-13H2,1-3H3,(H2,26,28)(H,29,30,34).
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-hydroxyacetate?
[[4-methyl-5-[N'-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]carbamimidoyl]-1H-pyrrole-3-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxyacetate has a molecular weight of 540.53 g/mol, XLogP of 2.39, 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-hydroxyacetate is sourced from PubChem (CID 136606975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).