2-[[4-[4-[[1-(2-chlorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]-3-(3-cyanophenyl)propanoic acid

C30H25ClN4O6 — CID 172846929

IUPAC2-[[4-[4-[[1-(2-chlorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]-3-(3-cyanophenyl)propanoic acid
SMILESCC(OC(=O)NCc1conc1-c1ccc(C(=O)NC(Cc2cccc(C#N)c2)C(=O)O)cc1)c1ccccc1Cl
InChIInChI=1S/C30H25ClN4O6/c1-18(24-7-2-3-8-25(24)31)41-30(39)33-16-23-17-40-35-27(23)21-9-11-22(12-10-21)28(36)34-26(29(37)38)14-19-5-4-6-20(13-19)15-32/h2-13,17-18,26H,14,16H2,1H3,(H,33,39)(H,34,36)(H,37,38)
InChIKeyXNYHFUGNKDXVOT-UHFFFAOYSA-N
MW573.01 g/mol
LogP5.28
Rot. Bonds10

About 2-[[4-[4-[[1-(2-chlorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]-3-(3-cyanophenyl)propanoic acid

2-[[4-[4-[[1-(2-chlorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]-3-(3-cyanophenyl)propanoic acid (PubChem CID 172846929) has the molecular formula C30H25ClN4O6 and a molecular weight of 573.01 g/mol. Its IUPAC name is 2-[[4-[4-[[1-(2-chlorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]-3-(3-cyanophenyl)propanoic acid.

Molecular Properties

Compound Name2-[[4-[4-[[1-(2-chlorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]-3-(3-cyanophenyl)propanoic acid
PubChem CID172846929
Molecular FormulaC30H25ClN4O6
Molecular Weight573.01 g/mol
Exact Mass572.15
IUPAC Name2-[[4-[4-[[1-(2-chlorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]-3-(3-cyanophenyl)propanoic acid
SMILESCC(OC(=O)NCc1conc1-c1ccc(C(=O)NC(Cc2cccc(C#N)c2)C(=O)O)cc1)c1ccccc1Cl
InChIInChI=1S/C30H25ClN4O6/c1-18(24-7-2-3-8-25(24)31)41-30(39)33-16-23-17-40-35-27(23)21-9-11-22(12-10-21)28(36)34-26(29(37)38)14-19-5-4-6-20(13-19)15-32/h2-13,17-18,26H,14,16H2,1H3,(H,33,39)(H,34,36)(H,37,38)
InChIKeyXNYHFUGNKDXVOT-UHFFFAOYSA-N
XLogP5.28
TPSA154.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.01
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[[1-(2-chlorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]-3-(3-cyanophenyl)propanoic acid?
The IUPAC name of 2-[[4-[4-[[1-(2-chlorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]-3-(3-cyanophenyl)propanoic acid (CID 172846929) is 2-[[4-[4-[[1-(2-chlorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]-3-(3-cyanophenyl)propanoic acid.
What is the SMILES notation for 2-[[4-[4-[[1-(2-chlorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]-3-(3-cyanophenyl)propanoic acid?
The canonical SMILES for 2-[[4-[4-[[1-(2-chlorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]-3-(3-cyanophenyl)propanoic acid is CC(OC(=O)NCc1conc1-c1ccc(C(=O)NC(Cc2cccc(C#N)c2)C(=O)O)cc1)c1ccccc1Cl.
What is the InChIKey of 2-[[4-[4-[[1-(2-chlorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]-3-(3-cyanophenyl)propanoic acid?
The InChIKey is XNYHFUGNKDXVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN4O6/c1-18(24-7-2-3-8-25(24)31)41-30(39)33-16-23-17-40-35-27(23)21-9-11-22(12-10-21)28(36)34-26(29(37)38)14-19-5-4-6-20(13-19)15-32/h2-13,17-18,26H,14,16H2,1H3,(H,33,39)(H,34,36)(H,37,38).
What are the key properties of 2-[[4-[4-[[1-(2-chlorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]-3-(3-cyanophenyl)propanoic acid?
2-[[4-[4-[[1-(2-chlorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]-3-(3-cyanophenyl)propanoic acid has a molecular weight of 573.01 g/mol, XLogP of 5.28, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[[1-(2-chlorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]-3-(3-cyanophenyl)propanoic acid is sourced from PubChem (CID 172846929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).