3-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid

C33H26N6O4 — CID 66688788

IUPAC3-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid
SMILESCc1oc(-c2ccccc2)nc1CC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1cccc(C(=O)O)c1
InChIInChI=1S/C33H26N6O4/c1-21-29(34-32(43-21)24-8-3-2-4-9-24)19-30(40)39(26-11-7-10-25(18-26)33(41)42)20-22-14-16-23(17-15-22)27-12-5-6-13-28(27)31-35-37-38-36-31/h2-18H,19-20H2,1H3,(H,41,42)(H,35,36,37,38)
InChIKeyHKQJFKNXKLUQRP-UHFFFAOYSA-N
MW570.61 g/mol
LogP5.97
Rot. Bonds9

About 3-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid

3-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid (PubChem CID 66688788) has the molecular formula C33H26N6O4 and a molecular weight of 570.61 g/mol. Its IUPAC name is 3-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid
PubChem CID66688788
Molecular FormulaC33H26N6O4
Molecular Weight570.61 g/mol
Exact Mass570.20
IUPAC Name3-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid
SMILESCc1oc(-c2ccccc2)nc1CC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1cccc(C(=O)O)c1
InChIInChI=1S/C33H26N6O4/c1-21-29(34-32(43-21)24-8-3-2-4-9-24)19-30(40)39(26-11-7-10-25(18-26)33(41)42)20-22-14-16-23(17-15-22)27-12-5-6-13-28(27)31-35-37-38-36-31/h2-18H,19-20H2,1H3,(H,41,42)(H,35,36,37,38)
InChIKeyHKQJFKNXKLUQRP-UHFFFAOYSA-N
XLogP5.97
TPSA138.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.61
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]benzoic acid
CID 54108331
2-methyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]quinoline-6-carboxylic acid
CID 54345927
tert-butyl N-[4-(hydroxymethyl)phenyl]-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]carbamate
CID 68886047
N-ethyl-2-[4-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]phenyl]-N-phenylacetamide
CID 52663048
2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid
CID 15657980
(2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid
CID 10315945
2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 2541
6-oxo-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-1H-pyridine-3-carboxylic acid
CID 15657962
N-[2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide
CID 91257594
6-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinoline-4-carboxylic acid
CID 19814451
5-[3-hydroxypropanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pentanamide
CID 173109349
(2S)-3-methyl-2-[nitroso-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 146297898

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid?
The IUPAC name of 3-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid (CID 66688788) is 3-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid is Cc1oc(-c2ccccc2)nc1CC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid?
The InChIKey is HKQJFKNXKLUQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N6O4/c1-21-29(34-32(43-21)24-8-3-2-4-9-24)19-30(40)39(26-11-7-10-25(18-26)33(41)42)20-22-14-16-23(17-15-22)27-12-5-6-13-28(27)31-35-37-38-36-31/h2-18H,19-20H2,1H3,(H,41,42)(H,35,36,37,38).
What are the key properties of 3-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid?
3-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid has a molecular weight of 570.61 g/mol, XLogP of 5.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid is sourced from PubChem (CID 66688788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).