methyl 4-[[2-[[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-(2-pyridin-2-ylethyl)amino]acetyl]amino]benzoate

C33H31N5O5 — CID 59991872

IUPACmethyl 4-[[2-[[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-(2-pyridin-2-ylethyl)amino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(CCc2ccccn2)C(=O)Cc2ccc3nc(Nc4ccccc4C)oc3c2)cc1
InChIInChI=1S/C33H31N5O5/c1-22-7-3-4-9-27(22)36-33-37-28-15-10-23(19-29(28)43-33)20-31(40)38(18-16-25-8-5-6-17-34-25)21-30(39)35-26-13-11-24(12-14-26)32(41)42-2/h3-15,17,19H,16,18,20-21H2,1-2H3,(H,35,39)(H,36,37)
InChIKeyCAUCNIADFRFOFE-UHFFFAOYSA-N
MW577.64 g/mol
LogP5.31
Rot. Bonds11

About methyl 4-[[2-[[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-(2-pyridin-2-ylethyl)amino]acetyl]amino]benzoate

methyl 4-[[2-[[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-(2-pyridin-2-ylethyl)amino]acetyl]amino]benzoate (PubChem CID 59991872) has the molecular formula C33H31N5O5 and a molecular weight of 577.64 g/mol. Its IUPAC name is methyl 4-[[2-[[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-(2-pyridin-2-ylethyl)amino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-(2-pyridin-2-ylethyl)amino]acetyl]amino]benzoate
PubChem CID59991872
Molecular FormulaC33H31N5O5
Molecular Weight577.64 g/mol
Exact Mass577.23
IUPAC Namemethyl 4-[[2-[[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-(2-pyridin-2-ylethyl)amino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(CCc2ccccn2)C(=O)Cc2ccc3nc(Nc4ccccc4C)oc3c2)cc1
InChIInChI=1S/C33H31N5O5/c1-22-7-3-4-9-27(22)36-33-37-28-15-10-23(19-29(28)43-33)20-31(40)38(18-16-25-8-5-6-17-34-25)21-30(39)35-26-13-11-24(12-14-26)32(41)42-2/h3-15,17,19H,16,18,20-21H2,1-2H3,(H,35,39)(H,36,37)
InChIKeyCAUCNIADFRFOFE-UHFFFAOYSA-N
XLogP5.31
TPSA126.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.64
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[2-[[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-(2-pyridin-2-ylethyl)amino]acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[(2S)-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-2,5-dihydropyrrol-2-yl]methoxy]benzoate
CID 58778623
3-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]propanoic acid
CID 18008952
methyl 4-[[(2S)-4,4-difluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoate
CID 58778758
4-[[2-[2-(3,4-dichlorophenyl)ethyl-[2-[2-(2-phenylethyl)-1,3-benzoxazol-6-yl]acetyl]amino]acetyl]amino]benzoic acid
CID 142232872
N-(4-methoxyphenyl)-2-[methyl(2-pyridin-2-ylethyl)amino]acetamide
CID 17408677
4-[(3S,4R)-4-methoxy-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-3-yl]oxybenzoic acid
CID 58778936
methyl 4-[[2-(1,3-benzoxazol-6-yl)acetyl]amino]benzoate
CID 110771867
3-[5-[[2-[2-(2,3-dimethylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]-2-pyridinyl]butanoic acid
CID 20636502
1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methylphenyl)-1-(2-pyridin-2-ylethyl)urea
CID 42697255
ethyl 2-(2-methoxyanilino)-1,3-benzoxazole-6-carboxylate
CID 166475757
methyl 2-[[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]amino]benzoate
CID 110772027
(3S)-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-[4-[[2-[2-(pyridin-2-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]propanoic acid
CID 68884370

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-(2-pyridin-2-ylethyl)amino]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-(2-pyridin-2-ylethyl)amino]acetyl]amino]benzoate (CID 59991872) is methyl 4-[[2-[[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-(2-pyridin-2-ylethyl)amino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-(2-pyridin-2-ylethyl)amino]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-(2-pyridin-2-ylethyl)amino]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN(CCc2ccccn2)C(=O)Cc2ccc3nc(Nc4ccccc4C)oc3c2)cc1.
What is the InChIKey of methyl 4-[[2-[[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-(2-pyridin-2-ylethyl)amino]acetyl]amino]benzoate?
The InChIKey is CAUCNIADFRFOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O5/c1-22-7-3-4-9-27(22)36-33-37-28-15-10-23(19-29(28)43-33)20-31(40)38(18-16-25-8-5-6-17-34-25)21-30(39)35-26-13-11-24(12-14-26)32(41)42-2/h3-15,17,19H,16,18,20-21H2,1-2H3,(H,35,39)(H,36,37).
What are the key properties of methyl 4-[[2-[[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-(2-pyridin-2-ylethyl)amino]acetyl]amino]benzoate?
methyl 4-[[2-[[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-(2-pyridin-2-ylethyl)amino]acetyl]amino]benzoate has a molecular weight of 577.64 g/mol, XLogP of 5.31, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-(2-pyridin-2-ylethyl)amino]acetyl]amino]benzoate is sourced from PubChem (CID 59991872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).