ethyl 2-[[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetate

C27H31FN6O6 — CID 3174998

IUPACethyl 2-[[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetate
SMILESCCOC(=O)CN(C(=O)Cn1nnc(-c2ccc(OC)cc2)n1)C(C(=O)NCC1CCCO1)c1ccc(F)cc1
InChIInChI=1S/C27H31FN6O6/c1-3-39-24(36)17-33(23(35)16-34-31-26(30-32-34)19-8-12-21(38-2)13-9-19)25(18-6-10-20(28)11-7-18)27(37)29-15-22-5-4-14-40-22/h6-13,22,25H,3-5,14-17H2,1-2H3,(H,29,37)
InChIKeyISSQYYMUBOZMOM-UHFFFAOYSA-N
MW554.58 g/mol
LogP1.92
Rot. Bonds12

About ethyl 2-[[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetate

ethyl 2-[[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetate (PubChem CID 3174998) has the molecular formula C27H31FN6O6 and a molecular weight of 554.58 g/mol. Its IUPAC name is ethyl 2-[[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetate
PubChem CID3174998
Molecular FormulaC27H31FN6O6
Molecular Weight554.58 g/mol
Exact Mass554.23
IUPAC Nameethyl 2-[[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetate
SMILESCCOC(=O)CN(C(=O)Cn1nnc(-c2ccc(OC)cc2)n1)C(C(=O)NCC1CCCO1)c1ccc(F)cc1
InChIInChI=1S/C27H31FN6O6/c1-3-39-24(36)17-33(23(35)16-34-31-26(30-32-34)19-8-12-21(38-2)13-9-19)25(18-6-10-20(28)11-7-18)27(37)29-15-22-5-4-14-40-22/h6-13,22,25H,3-5,14-17H2,1-2H3,(H,29,37)
InChIKeyISSQYYMUBOZMOM-UHFFFAOYSA-N
XLogP1.92
TPSA137.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.58
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(4-fluorophenyl)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)acetamide
CID 3175017
(2S)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98088665
ethyl 2-[[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetate
CID 40624197
(2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]acetamide
CID 1142906
2-(4-chlorophenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 3180871
2-(furan-2-yl)-2-[(4-methoxyphenyl)methyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-(oxolan-2-ylmethyl)acetamide
CID 3175035
(2R)-2-(4-chloro-N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1153972
(2S)-2-(4-chlorophenyl)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98091299
(2R)-2-(furan-2-yl)-2-[furan-2-ylmethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40665354
(2S)-2-(furan-2-yl)-2-[furan-2-ylmethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40665344
2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(5-methylfuran-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 3175056
(2S)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(5-methylfuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98088782

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetate (CID 3174998) is ethyl 2-[[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetate is CCOC(=O)CN(C(=O)Cn1nnc(-c2ccc(OC)cc2)n1)C(C(=O)NCC1CCCO1)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetate?
The InChIKey is ISSQYYMUBOZMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O6/c1-3-39-24(36)17-33(23(35)16-34-31-26(30-32-34)19-8-12-21(38-2)13-9-19)25(18-6-10-20(28)11-7-18)27(37)29-15-22-5-4-14-40-22/h6-13,22,25H,3-5,14-17H2,1-2H3,(H,29,37).
What are the key properties of ethyl 2-[[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetate?
ethyl 2-[[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetate has a molecular weight of 554.58 g/mol, XLogP of 1.92, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetate is sourced from PubChem (CID 3174998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).