[2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(phenoxycarbonylamino)propanoate

C32H32N2O5 — CID 126010097

IUPAC[2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(phenoxycarbonylamino)propanoate
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)c1ccc(C2CCCCC2)cc1)Oc1ccccc1
InChIInChI=1S/C32H32N2O5/c35-30(24-17-15-23(16-18-24)22-9-3-1-4-10-22)21-38-31(36)29(34-32(37)39-26-11-5-2-6-12-26)19-25-20-33-28-14-8-7-13-27(25)28/h2,5-8,11-18,20,22,29,33H,1,3-4,9-10,19,21H2,(H,34,37)/t29-/m0/s1
InChIKeySHRBAYQKIIHCSG-LJAQVGFWSA-N
MW524.62 g/mol
LogP6.34
Rot. Bonds9

About [2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(phenoxycarbonylamino)propanoate

[2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(phenoxycarbonylamino)propanoate (PubChem CID 126010097) has the molecular formula C32H32N2O5 and a molecular weight of 524.62 g/mol. Its IUPAC name is [2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(phenoxycarbonylamino)propanoate.

Molecular Properties

Compound Name[2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(phenoxycarbonylamino)propanoate
PubChem CID126010097
Molecular FormulaC32H32N2O5
Molecular Weight524.62 g/mol
Exact Mass524.23
IUPAC Name[2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(phenoxycarbonylamino)propanoate
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)c1ccc(C2CCCCC2)cc1)Oc1ccccc1
InChIInChI=1S/C32H32N2O5/c35-30(24-17-15-23(16-18-24)22-9-3-1-4-10-22)21-38-31(36)29(34-32(37)39-26-11-5-2-6-12-26)19-25-20-33-28-14-8-7-13-27(25)28/h2,5-8,11-18,20,22,29,33H,1,3-4,9-10,19,21H2,(H,34,37)/t29-/m0/s1
InChIKeySHRBAYQKIIHCSG-LJAQVGFWSA-N
XLogP6.34
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 126339259
phenyl N-[1-(cyclohexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 3136694
phenacyl (2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10982742
phenyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamate
CID 110286456
[2-(4-ethylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate
CID 4526305
4-O-benzyl 1-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] (2R)-2-(phenylmethoxycarbonylamino)butanedioate
CID 126006535
4-O-benzyl 1-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 126006536
[2-(4-methylphenyl)-2-oxoethyl] (2R)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 2105219
[2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 3515356
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 4184240
methyl (2R)-2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 18105767
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-4-oxo-2-(phenoxycarbonylamino)butanoate
CID 126006555

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(phenoxycarbonylamino)propanoate?
The IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(phenoxycarbonylamino)propanoate (CID 126010097) is [2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(phenoxycarbonylamino)propanoate.
What is the SMILES notation for [2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(phenoxycarbonylamino)propanoate?
The canonical SMILES for [2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(phenoxycarbonylamino)propanoate is O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)c1ccc(C2CCCCC2)cc1)Oc1ccccc1.
What is the InChIKey of [2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(phenoxycarbonylamino)propanoate?
The InChIKey is SHRBAYQKIIHCSG-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H32N2O5/c35-30(24-17-15-23(16-18-24)22-9-3-1-4-10-22)21-38-31(36)29(34-32(37)39-26-11-5-2-6-12-26)19-25-20-33-28-14-8-7-13-27(25)28/h2,5-8,11-18,20,22,29,33H,1,3-4,9-10,19,21H2,(H,34,37)/t29-/m0/s1.
What are the key properties of [2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(phenoxycarbonylamino)propanoate?
[2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(phenoxycarbonylamino)propanoate has a molecular weight of 524.62 g/mol, XLogP of 6.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-(phenoxycarbonylamino)propanoate is sourced from PubChem (CID 126010097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).