ethyl 2-[[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetate

C26H31FN6O5 — CID 40624197

IUPACethyl 2-[[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetate
SMILESCCOC(=O)CN(C(=O)Cn1nnc(-c2ccc(OC)cc2)n1)[C@@H](C(=O)NC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C26H31FN6O5/c1-6-38-22(35)16-32(23(25(36)28-26(2,3)4)17-7-11-19(27)12-8-17)21(34)15-33-30-24(29-31-33)18-9-13-20(37-5)14-10-18/h7-14,23H,6,15-16H2,1-5H3,(H,28,36)/t23-/m1/s1
InChIKeyODYQKULJDWZGKF-HSZRJFAPSA-N
MW526.57 g/mol
LogP2.54
Rot. Bonds10

About ethyl 2-[[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetate

ethyl 2-[[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetate (PubChem CID 40624197) has the molecular formula C26H31FN6O5 and a molecular weight of 526.57 g/mol. Its IUPAC name is ethyl 2-[[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetate
PubChem CID40624197
Molecular FormulaC26H31FN6O5
Molecular Weight526.57 g/mol
Exact Mass526.23
IUPAC Nameethyl 2-[[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetate
SMILESCCOC(=O)CN(C(=O)Cn1nnc(-c2ccc(OC)cc2)n1)[C@@H](C(=O)NC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C26H31FN6O5/c1-6-38-22(35)16-32(23(25(36)28-26(2,3)4)17-7-11-19(27)12-8-17)21(34)15-33-30-24(29-31-33)18-9-13-20(37-5)14-10-18/h7-14,23H,6,15-16H2,1-5H3,(H,28,36)/t23-/m1/s1
InChIKeyODYQKULJDWZGKF-HSZRJFAPSA-N
XLogP2.54
TPSA128.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.57
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 2-[[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetate
CID 3174998
ethyl 2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]amino]acetate
CID 40624217
(2S)-N-tert-butyl-2-(4-ethoxyphenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)acetamide
CID 40629405
(2R)-N-tert-butyl-2-(4-fluoro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-(4-methoxyphenyl)acetamide
CID 25310814
N-tert-butyl-2-[3-ethoxypropyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetamide
CID 3178953
2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-(4-hydroxyphenyl)acetamide
CID 3178960
(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-2-pyridin-4-ylacetamide
CID 40601398
(2R)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-2-thiophen-2-ylacetamide
CID 40581283
N-tert-butyl-2-(4-methoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide
CID 3179299
(2S)-N-tert-butyl-2-[2-(diethylamino)ethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide
CID 40621049
(2S)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-2-pyridin-4-ylacetamide
CID 40581315
(2S)-N-tert-butyl-2-(3-methoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-methylphenyl)acetamide
CID 25310374

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetate (CID 40624197) is ethyl 2-[[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetate is CCOC(=O)CN(C(=O)Cn1nnc(-c2ccc(OC)cc2)n1)[C@@H](C(=O)NC(C)(C)C)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetate?
The InChIKey is ODYQKULJDWZGKF-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H31FN6O5/c1-6-38-22(35)16-32(23(25(36)28-26(2,3)4)17-7-11-19(27)12-8-17)21(34)15-33-30-24(29-31-33)18-9-13-20(37-5)14-10-18/h7-14,23H,6,15-16H2,1-5H3,(H,28,36)/t23-/m1/s1.
What are the key properties of ethyl 2-[[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetate?
ethyl 2-[[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetate has a molecular weight of 526.57 g/mol, XLogP of 2.54, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetate is sourced from PubChem (CID 40624197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).