[2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate

C23H22N2O5 — CID 9386137

IUPAC[2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCOc1ccc([C@H](NC(=O)COC(=O)c2cc(C(C)=O)c[nH]2)c2ccccc2)cc1
InChIInChI=1S/C23H22N2O5/c1-15(26)18-12-20(24-13-18)23(28)30-14-21(27)25-22(16-6-4-3-5-7-16)17-8-10-19(29-2)11-9-17/h3-13,22,24H,14H2,1-2H3,(H,25,27)/t22-/m1/s1
InChIKeyDVQGYLUWEHZLPC-JOCHJYFZSA-N
MW406.44 g/mol
LogP3.29
Rot. Bonds8

About [2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate

[2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 9386137) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is [2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID9386137
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name[2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCOc1ccc([C@H](NC(=O)COC(=O)c2cc(C(C)=O)c[nH]2)c2ccccc2)cc1
InChIInChI=1S/C23H22N2O5/c1-15(26)18-12-20(24-13-18)23(28)30-14-21(27)25-22(16-6-4-3-5-7-16)17-8-10-19(29-2)11-9-17/h3-13,22,24H,14H2,1-2H3,(H,25,27)/t22-/m1/s1
InChIKeyDVQGYLUWEHZLPC-JOCHJYFZSA-N
XLogP3.29
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8550275
[2-(4-methoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385461
[2-(4-methoxyphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385740
2-(3-acetylphenoxy)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide
CID 78798600
[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8535424
[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 8509675
[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387032
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385448
[2-(benzhydrylamino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2592473
[2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 8522593
[2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386478
N-[(4-fluorophenyl)-phenylmethyl]-2-(4-methoxyphenoxy)acetamide
CID 55583125

Frequently Asked Questions

What is the IUPAC name of [2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate (CID 9386137) is [2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate is COc1ccc([C@H](NC(=O)COC(=O)c2cc(C(C)=O)c[nH]2)c2ccccc2)cc1.
What is the InChIKey of [2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is DVQGYLUWEHZLPC-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-15(26)18-12-20(24-13-18)23(28)30-14-21(27)25-22(16-6-4-3-5-7-16)17-8-10-19(29-2)11-9-17/h3-13,22,24H,14H2,1-2H3,(H,25,27)/t22-/m1/s1.
What are the key properties of [2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
[2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9386137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).