ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]pentanoate

C23H23Cl2N5O5 — CID 18726342

IUPACethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]pentanoate
SMILESCCOC(=O)CC(NC(=O)COc1ccccc1)C(=O)Cn1nnc(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C23H23Cl2N5O5/c1-2-34-23(33)12-19(26-22(32)14-35-15-7-4-3-5-8-15)20(31)13-30-28-21(27-29-30)11-16-17(24)9-6-10-18(16)25/h3-10,19H,2,11-14H2,1H3,(H,26,32)
InChIKeyNKCZCFLRGQMRNO-UHFFFAOYSA-N
MW520.37 g/mol
LogP2.66
Rot. Bonds12

About ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]pentanoate

ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]pentanoate (PubChem CID 18726342) has the molecular formula C23H23Cl2N5O5 and a molecular weight of 520.37 g/mol. Its IUPAC name is ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]pentanoate.

Molecular Properties

Compound Nameethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]pentanoate
PubChem CID18726342
Molecular FormulaC23H23Cl2N5O5
Molecular Weight520.37 g/mol
Exact Mass519.11
IUPAC Nameethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]pentanoate
SMILESCCOC(=O)CC(NC(=O)COc1ccccc1)C(=O)Cn1nnc(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C23H23Cl2N5O5/c1-2-34-23(33)12-19(26-22(32)14-35-15-7-4-3-5-8-15)20(31)13-30-28-21(27-29-30)11-16-17(24)9-6-10-18(16)25/h3-10,19H,2,11-14H2,1H3,(H,26,32)
InChIKeyNKCZCFLRGQMRNO-UHFFFAOYSA-N
XLogP2.66
TPSA125.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]pentanoate with MolForge

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Related Compounds

ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoate
CID 18726330
5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(2-phenylsulfanylacetyl)amino]pentanoic acid
CID 22614635
3-[(4-butoxyphenyl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxopentanoic acid
CID 22614575
5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-3-[(3-fluorophenyl)sulfonylamino]-4-oxopentanoic acid
CID 22614537
2-[4-(dimethylamino)phenyl]ethyl N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]carbamate
CID 18725897
N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-5-pyridin-2-ylthiophene-2-sulfonamide
CID 18726442
3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxopentanoic acid
CID 22614643
ethyl 2-[4-[(2-phenoxyacetyl)amino]triazol-2-yl]acetate
CID 112535524
ethyl 3-(2-chlorophenyl)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]propanoate
CID 5295418
ethyl (3S)-3-(2-chlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoate
CID 7310519
ethyl (3R)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-phenylpropanoate
CID 7330971
ethyl 3-(2-chlorophenyl)-3-[[2-[5-(2-methylphenyl)tetrazol-2-yl]acetyl]amino]propanoate
CID 4976813

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]pentanoate?
The IUPAC name of ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]pentanoate (CID 18726342) is ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]pentanoate.
What is the SMILES notation for ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]pentanoate?
The canonical SMILES for ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]pentanoate is CCOC(=O)CC(NC(=O)COc1ccccc1)C(=O)Cn1nnc(Cc2c(Cl)cccc2Cl)n1.
What is the InChIKey of ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]pentanoate?
The InChIKey is NKCZCFLRGQMRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5O5/c1-2-34-23(33)12-19(26-22(32)14-35-15-7-4-3-5-8-15)20(31)13-30-28-21(27-29-30)11-16-17(24)9-6-10-18(16)25/h3-10,19H,2,11-14H2,1H3,(H,26,32).
What are the key properties of ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]pentanoate?
ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]pentanoate has a molecular weight of 520.37 g/mol, XLogP of 2.66, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]pentanoate is sourced from PubChem (CID 18726342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).