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

C25H32N4O5 — CID 44590166

IUPACethyl 4-[[(2S)-1-[(1-ethylpyrrolidin-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)NC2CCN(CC)C2)cc1
InChIInChI=1S/C25H32N4O5/c1-3-29-14-13-20(16-29)26-23(31)22(15-17-5-11-21(30)12-6-17)28-25(33)27-19-9-7-18(8-10-19)24(32)34-4-2/h5-12,20,22,30H,3-4,13-16H2,1-2H3,(H,26,31)(H2,27,28,33)/t20?,22-/m0/s1
InChIKeyAMISGKITNKHXTK-IAXKEJLGSA-N
MW468.55 g/mol
LogP2.51
Rot. Bonds9

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

ethyl 4-[[(2S)-1-[(1-ethylpyrrolidin-3-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate (PubChem CID 44590166) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is ethyl 4-[[(2S)-1-[(1-ethylpyrrolidin-3-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2S)-1-[(1-ethylpyrrolidin-3-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
PubChem CID44590166
Molecular FormulaC25H32N4O5
Molecular Weight468.55 g/mol
Exact Mass468.24
IUPAC Nameethyl 4-[[(2S)-1-[(1-ethylpyrrolidin-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)NC2CCN(CC)C2)cc1
InChIInChI=1S/C25H32N4O5/c1-3-29-14-13-20(16-29)26-23(31)22(15-17-5-11-21(30)12-6-17)28-25(33)27-19-9-7-18(8-10-19)24(32)34-4-2/h5-12,20,22,30H,3-4,13-16H2,1-2H3,(H,26,31)(H2,27,28,33)/t20?,22-/m0/s1
InChIKeyAMISGKITNKHXTK-IAXKEJLGSA-N
XLogP2.51
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
CID 44590036
ethyl 4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]piperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
CID 69398204
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
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-butylpyrrolidin-1-ium-3-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
CID 143407443
4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 90718988
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
ethyl 4-[[1-(2-morpholin-4-ylethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]benzoate
CID 42701999
propan-2-yl 4-[[(2S)-1-[[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid
CID 44529674
ethyl 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide
CID 45266390

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-1-[(1-ethylpyrrolidin-3-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[(2S)-1-[(1-ethylpyrrolidin-3-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate (CID 44590166) is ethyl 4-[[(2S)-1-[(1-ethylpyrrolidin-3-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[[(2S)-1-[(1-ethylpyrrolidin-3-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[(2S)-1-[(1-ethylpyrrolidin-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)NC2CCN(CC)C2)cc1.
What is the InChIKey of ethyl 4-[[(2S)-1-[(1-ethylpyrrolidin-3-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate?
The InChIKey is AMISGKITNKHXTK-IAXKEJLGSA-N. The full InChI is InChI=1S/C25H32N4O5/c1-3-29-14-13-20(16-29)26-23(31)22(15-17-5-11-21(30)12-6-17)28-25(33)27-19-9-7-18(8-10-19)24(32)34-4-2/h5-12,20,22,30H,3-4,13-16H2,1-2H3,(H,26,31)(H2,27,28,33)/t20?,22-/m0/s1.
What are the key properties of ethyl 4-[[(2S)-1-[(1-ethylpyrrolidin-3-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate?
ethyl 4-[[(2S)-1-[(1-ethylpyrrolidin-3-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate has a molecular weight of 468.55 g/mol, XLogP of 2.51, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S)-1-[(1-ethylpyrrolidin-3-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate is sourced from PubChem (CID 44590166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).