[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate

C21H22N2O5S — CID 8644765

IUPAC[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)COC(=O)c1cc(C)sc1C
InChIInChI=1S/C21H22N2O5S/c1-12-8-16(13(2)29-12)20(25)28-11-19(24)23-18(21(26)27-3)9-14-10-22-17-7-5-4-6-15(14)17/h4-8,10,18,22H,9,11H2,1-3H3,(H,23,24)/t18-/m0/s1
InChIKeyOXUZLZWPMWKIMU-SFHVURJKSA-N
MW414.48 g/mol
LogP2.90
Rot. Bonds7

About [2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate

[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate (PubChem CID 8644765) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is [2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
PubChem CID8644765
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)COC(=O)c1cc(C)sc1C
InChIInChI=1S/C21H22N2O5S/c1-12-8-16(13(2)29-12)20(25)28-11-19(24)23-18(21(26)27-3)9-14-10-22-17-7-5-4-6-15(14)17/h4-8,10,18,22H,9,11H2,1-3H3,(H,23,24)/t18-/m0/s1
InChIKeyOXUZLZWPMWKIMU-SFHVURJKSA-N
XLogP2.90
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

[2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386478
methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 17459454
methyl (2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 170262354
methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]oxyacetyl]amino]propanoate
CID 8560284
methyl (2R)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoate
CID 33244587
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl (2R)-3-(1H-indol-3-yl)-2-[[2-(3-phenylpropanoyloxy)acetyl]amino]propanoate
CID 9016419
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780
methyl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 78794132
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl (2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 170262355
methyl (2S)-2-[[2-(4-cyanophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 41409441

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate (CID 8644765) is [2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)COC(=O)c1cc(C)sc1C.
What is the InChIKey of [2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
The InChIKey is OXUZLZWPMWKIMU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-12-8-16(13(2)29-12)20(25)28-11-19(24)23-18(21(26)27-3)9-14-10-22-17-7-5-4-6-15(14)17/h4-8,10,18,22H,9,11H2,1-3H3,(H,23,24)/t18-/m0/s1.
What are the key properties of [2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 8644765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).