ethyl 4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]piperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate

C32H35N5O5 — CID 69398204

IUPACethyl 4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]piperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCCN(Cc3ccc(C#N)cc3)C2)cc1
InChIInChI=1S/C32H35N5O5/c1-2-42-31(40)25-11-13-26(14-12-25)35-32(41)36-29(18-22-9-15-28(38)16-10-22)30(39)34-27-4-3-17-37(21-27)20-24-7-5-23(19-33)6-8-24/h5-16,27,29,38H,2-4,17-18,20-21H2,1H3,(H,34,39)(H2,35,36,41)/t27?,29-/m0/s1
InChIKeyQJTYBFQTFSZUKJ-ACEFPKFPSA-N
MW569.66 g/mol
LogP3.95
Rot. Bonds10

About ethyl 4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]piperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate

ethyl 4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]piperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate (PubChem CID 69398204) has the molecular formula C32H35N5O5 and a molecular weight of 569.66 g/mol. Its IUPAC name is ethyl 4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]piperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]piperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
PubChem CID69398204
Molecular FormulaC32H35N5O5
Molecular Weight569.66 g/mol
Exact Mass569.26
IUPAC Nameethyl 4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]piperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCCN(Cc3ccc(C#N)cc3)C2)cc1
InChIInChI=1S/C32H35N5O5/c1-2-42-31(40)25-11-13-26(14-12-25)35-32(41)36-29(18-22-9-15-28(38)16-10-22)30(39)34-27-4-3-17-37(21-27)20-24-7-5-23(19-33)6-8-24/h5-16,27,29,38H,2-4,17-18,20-21H2,1H3,(H,34,39)(H2,35,36,41)/t27?,29-/m0/s1
InChIKeyQJTYBFQTFSZUKJ-ACEFPKFPSA-N
XLogP3.95
TPSA143.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.66
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3R)-1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate
CID 25034180
ethyl 4-[[(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
CID 69393623
ethyl 4-[[(2S)-1-[(1-ethylpyrrolidin-3-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
CID 44590166
ethyl 4-[[(2S)-1-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
CID 44590036
2,2-dimethylpropyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid
CID 44528734
ethyl 4-[[(2S)-1-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
CID 44528608
ethyl 5-[[(2S)-1-[[(3S)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate
CID 69396190
4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 90718988
ethyl 4-[[(2S)-1-[(1-butylpyrrolidin-1-ium-3-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
CID 143407443
ethyl (3R)-1-[(4-cyanophenyl)methyl]piperidine-3-carboxylate
CID 40800844
4-[[2-acetamido-3-(4-methylphenyl)propanoyl]amino]-N-(4-cyanophenyl)piperidine-1-carboxamide
CID 6487295
2-(4-cyanophenyl)-N-(1-ethylpiperidin-3-yl)acetamide
CID 62404425

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]piperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]piperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate (CID 69398204) is ethyl 4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]piperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]piperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]piperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCCN(Cc3ccc(C#N)cc3)C2)cc1.
What is the InChIKey of ethyl 4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]piperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate?
The InChIKey is QJTYBFQTFSZUKJ-ACEFPKFPSA-N. The full InChI is InChI=1S/C32H35N5O5/c1-2-42-31(40)25-11-13-26(14-12-25)35-32(41)36-29(18-22-9-15-28(38)16-10-22)30(39)34-27-4-3-17-37(21-27)20-24-7-5-23(19-33)6-8-24/h5-16,27,29,38H,2-4,17-18,20-21H2,1H3,(H,34,39)(H2,35,36,41)/t27?,29-/m0/s1.
What are the key properties of ethyl 4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]piperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate?
ethyl 4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]piperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate has a molecular weight of 569.66 g/mol, XLogP of 3.95, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]piperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate is sourced from PubChem (CID 69398204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).