methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(2-methylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate

C27H26N4O4 — CID 11801427

IUPACmethyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(2-methylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate
SMILES[H]/N=C(\N)c1cccc(C2=NOC(CC(=O)OC)(C(=O)Nc3ccc(-c4ccccc4C)cc3)C2)c1
InChIInChI=1S/C27H26N4O4/c1-17-6-3-4-9-22(17)18-10-12-21(13-11-18)30-26(33)27(16-24(32)34-2)15-23(31-35-27)19-7-5-8-20(14-19)25(28)29/h3-14H,15-16H2,1-2H3,(H3,28,29)(H,30,33)
InChIKeyQDOLXXYRZRGMGK-UHFFFAOYSA-N
MW470.53 g/mol
LogP4.01
Rot. Bonds7

About methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(2-methylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate

methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(2-methylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate (PubChem CID 11801427) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(2-methylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(2-methylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate
PubChem CID11801427
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Namemethyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(2-methylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate
SMILES[H]/N=C(\N)c1cccc(C2=NOC(CC(=O)OC)(C(=O)Nc3ccc(-c4ccccc4C)cc3)C2)c1
InChIInChI=1S/C27H26N4O4/c1-17-6-3-4-9-22(17)18-10-12-21(13-11-18)30-26(33)27(16-24(32)34-2)15-23(31-35-27)19-7-5-8-20(14-19)25(28)29/h3-14H,15-16H2,1-2H3,(H3,28,29)(H,30,33)
InChIKeyQDOLXXYRZRGMGK-UHFFFAOYSA-N
XLogP4.01
TPSA126.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(2-methylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate?
The IUPAC name of methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(2-methylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate (CID 11801427) is methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(2-methylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(2-methylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate?
The canonical SMILES for methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(2-methylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate is [H]/N=C(\N)c1cccc(C2=NOC(CC(=O)OC)(C(=O)Nc3ccc(-c4ccccc4C)cc3)C2)c1.
What is the InChIKey of methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(2-methylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate?
The InChIKey is QDOLXXYRZRGMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-17-6-3-4-9-22(17)18-10-12-21(13-11-18)30-26(33)27(16-24(32)34-2)15-23(31-35-27)19-7-5-8-20(14-19)25(28)29/h3-14H,15-16H2,1-2H3,(H3,28,29)(H,30,33).
What are the key properties of methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(2-methylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate?
methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(2-methylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate has a molecular weight of 470.53 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(2-methylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate is sourced from PubChem (CID 11801427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).