ethyl 2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]amino]acetate

C26H31FN6O5 — CID 40624217

IUPACethyl 2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]amino]acetate
SMILESCCOC(=O)CN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)[C@@H](C(=O)NCCC(C)C)c1ccc(O)cc1
InChIInChI=1S/C26H31FN6O5/c1-4-38-23(36)16-32(22(35)15-33-30-25(29-31-33)19-5-9-20(27)10-6-19)24(18-7-11-21(34)12-8-18)26(37)28-14-13-17(2)3/h5-12,17,24,34H,4,13-16H2,1-3H3,(H,28,37)/t24-/m1/s1
InChIKeyGWOMDLPYNKELAG-XMMPIXPASA-N
MW526.57 g/mol
LogP2.48
Rot. Bonds12

About ethyl 2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]amino]acetate

ethyl 2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]amino]acetate (PubChem CID 40624217) has the molecular formula C26H31FN6O5 and a molecular weight of 526.57 g/mol. Its IUPAC name is ethyl 2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]amino]acetate
PubChem CID40624217
Molecular FormulaC26H31FN6O5
Molecular Weight526.57 g/mol
Exact Mass526.23
IUPAC Nameethyl 2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]amino]acetate
SMILESCCOC(=O)CN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)[C@@H](C(=O)NCCC(C)C)c1ccc(O)cc1
InChIInChI=1S/C26H31FN6O5/c1-4-38-23(36)16-32(22(35)15-33-30-25(29-31-33)19-5-9-20(27)10-6-19)24(18-7-11-21(34)12-8-18)26(37)28-14-13-17(2)3/h5-12,17,24,34H,4,13-16H2,1-3H3,(H,28,37)/t24-/m1/s1
InChIKeyGWOMDLPYNKELAG-XMMPIXPASA-N
XLogP2.48
TPSA139.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.57
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-hydroxyphenyl)-N-(3-methylbutyl)acetamide
CID 40586667
ethyl 2-[[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetate
CID 40624197
ethyl 2-[[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetate
CID 3174998
(2R)-2-[3-hydroxypropyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 25311808
2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-(3-methylbutyl)acetamide
CID 856760
2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-(4-hydroxyphenyl)acetamide
CID 3178960
N-tert-butyl-2-[3-ethoxypropyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetamide
CID 3178953
(2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)butanamide
CID 40645572
(2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(3-hydroxypropyl)amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide
CID 40586706
(2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)propanamide
CID 40586380
(2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-(3-methylbutyl)butanamide
CID 40631914
2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-(3-methylbutyl)butanamide
CID 3179426

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]amino]acetate (CID 40624217) is ethyl 2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]amino]acetate is CCOC(=O)CN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)[C@@H](C(=O)NCCC(C)C)c1ccc(O)cc1.
What is the InChIKey of ethyl 2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]amino]acetate?
The InChIKey is GWOMDLPYNKELAG-XMMPIXPASA-N. The full InChI is InChI=1S/C26H31FN6O5/c1-4-38-23(36)16-32(22(35)15-33-30-25(29-31-33)19-5-9-20(27)10-6-19)24(18-7-11-21(34)12-8-18)26(37)28-14-13-17(2)3/h5-12,17,24,34H,4,13-16H2,1-3H3,(H,28,37)/t24-/m1/s1.
What are the key properties of ethyl 2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]amino]acetate?
ethyl 2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]amino]acetate has a molecular weight of 526.57 g/mol, XLogP of 2.48, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]amino]acetate is sourced from PubChem (CID 40624217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).