methyl 5-[[5-[2-[[(2-aminoacetyl)-methylamino]methyl]phenyl]-1,3-oxazol-2-yl]amino]-2-(1,3-oxazol-2-yl)benzoate

C24H23N5O5 — CID 67559861

IUPACmethyl 5-[[5-[2-[[(2-aminoacetyl)-methylamino]methyl]phenyl]-1,3-oxazol-2-yl]amino]-2-(1,3-oxazol-2-yl)benzoate
SMILESCOC(=O)c1cc(Nc2ncc(-c3ccccc3CN(C)C(=O)CN)o2)ccc1-c1ncco1
InChIInChI=1S/C24H23N5O5/c1-29(21(30)12-25)14-15-5-3-4-6-17(15)20-13-27-24(34-20)28-16-7-8-18(22-26-9-10-33-22)19(11-16)23(31)32-2/h3-11,13H,12,14,25H2,1-2H3,(H,27,28)
InChIKeyHJYRFRQABSLDMO-UHFFFAOYSA-N
MW461.48 g/mol
LogP3.44
Rot. Bonds8

About methyl 5-[[5-[2-[[(2-aminoacetyl)-methylamino]methyl]phenyl]-1,3-oxazol-2-yl]amino]-2-(1,3-oxazol-2-yl)benzoate

methyl 5-[[5-[2-[[(2-aminoacetyl)-methylamino]methyl]phenyl]-1,3-oxazol-2-yl]amino]-2-(1,3-oxazol-2-yl)benzoate (PubChem CID 67559861) has the molecular formula C24H23N5O5 and a molecular weight of 461.48 g/mol. Its IUPAC name is methyl 5-[[5-[2-[[(2-aminoacetyl)-methylamino]methyl]phenyl]-1,3-oxazol-2-yl]amino]-2-(1,3-oxazol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 5-[[5-[2-[[(2-aminoacetyl)-methylamino]methyl]phenyl]-1,3-oxazol-2-yl]amino]-2-(1,3-oxazol-2-yl)benzoate
PubChem CID67559861
Molecular FormulaC24H23N5O5
Molecular Weight461.48 g/mol
Exact Mass461.17
IUPAC Namemethyl 5-[[5-[2-[[(2-aminoacetyl)-methylamino]methyl]phenyl]-1,3-oxazol-2-yl]amino]-2-(1,3-oxazol-2-yl)benzoate
SMILESCOC(=O)c1cc(Nc2ncc(-c3ccccc3CN(C)C(=O)CN)o2)ccc1-c1ncco1
InChIInChI=1S/C24H23N5O5/c1-29(21(30)12-25)14-15-5-3-4-6-17(15)20-13-27-24(34-20)28-16-7-8-18(22-26-9-10-33-22)19(11-16)23(31)32-2/h3-11,13H,12,14,25H2,1-2H3,(H,27,28)
InChIKeyHJYRFRQABSLDMO-UHFFFAOYSA-N
XLogP3.44
TPSA136.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-[2-[[(2-aminoacetyl)-methylamino]methyl]phenyl]-1,3-oxazol-2-yl]amino]-2-(1,3-oxazol-2-yl)benzoate?
The IUPAC name of methyl 5-[[5-[2-[[(2-aminoacetyl)-methylamino]methyl]phenyl]-1,3-oxazol-2-yl]amino]-2-(1,3-oxazol-2-yl)benzoate (CID 67559861) is methyl 5-[[5-[2-[[(2-aminoacetyl)-methylamino]methyl]phenyl]-1,3-oxazol-2-yl]amino]-2-(1,3-oxazol-2-yl)benzoate.
What is the SMILES notation for methyl 5-[[5-[2-[[(2-aminoacetyl)-methylamino]methyl]phenyl]-1,3-oxazol-2-yl]amino]-2-(1,3-oxazol-2-yl)benzoate?
The canonical SMILES for methyl 5-[[5-[2-[[(2-aminoacetyl)-methylamino]methyl]phenyl]-1,3-oxazol-2-yl]amino]-2-(1,3-oxazol-2-yl)benzoate is COC(=O)c1cc(Nc2ncc(-c3ccccc3CN(C)C(=O)CN)o2)ccc1-c1ncco1.
What is the InChIKey of methyl 5-[[5-[2-[[(2-aminoacetyl)-methylamino]methyl]phenyl]-1,3-oxazol-2-yl]amino]-2-(1,3-oxazol-2-yl)benzoate?
The InChIKey is HJYRFRQABSLDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O5/c1-29(21(30)12-25)14-15-5-3-4-6-17(15)20-13-27-24(34-20)28-16-7-8-18(22-26-9-10-33-22)19(11-16)23(31)32-2/h3-11,13H,12,14,25H2,1-2H3,(H,27,28).
What are the key properties of methyl 5-[[5-[2-[[(2-aminoacetyl)-methylamino]methyl]phenyl]-1,3-oxazol-2-yl]amino]-2-(1,3-oxazol-2-yl)benzoate?
methyl 5-[[5-[2-[[(2-aminoacetyl)-methylamino]methyl]phenyl]-1,3-oxazol-2-yl]amino]-2-(1,3-oxazol-2-yl)benzoate has a molecular weight of 461.48 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-[2-[[(2-aminoacetyl)-methylamino]methyl]phenyl]-1,3-oxazol-2-yl]amino]-2-(1,3-oxazol-2-yl)benzoate is sourced from PubChem (CID 67559861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).