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

C27H37N4O5+ — CID 143407443

IUPACethyl 4-[[(2S)-1-[(1-butylpyrrolidin-1-ium-3-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
SMILESCCCC[NH+]1CCC(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)Nc2ccc(C(=O)OCC)cc2)C1
InChIInChI=1S/C27H36N4O5/c1-3-5-15-31-16-14-22(18-31)28-25(33)24(17-19-6-12-23(32)13-7-19)30-27(35)29-21-10-8-20(9-11-21)26(34)36-4-2/h6-13,22,24,32H,3-5,14-18H2,1-2H3,(H,28,33)(H2,29,30,35)/p+1/t22?,24-/m0/s1
InChIKeyIFSQFJFYPDOFTN-GITCGBDTSA-O
MW497.62 g/mol
LogP1.88
Rot. Bonds11

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

ethyl 4-[[(2S)-1-[(1-butylpyrrolidin-1-ium-3-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate (PubChem CID 143407443) has the molecular formula C27H37N4O5+ and a molecular weight of 497.62 g/mol. Its IUPAC name is ethyl 4-[[(2S)-1-[(1-butylpyrrolidin-1-ium-3-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2S)-1-[(1-butylpyrrolidin-1-ium-3-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
PubChem CID143407443
Molecular FormulaC27H37N4O5+
Molecular Weight497.62 g/mol
Exact Mass497.28
IUPAC Nameethyl 4-[[(2S)-1-[(1-butylpyrrolidin-1-ium-3-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
SMILESCCCC[NH+]1CCC(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)Nc2ccc(C(=O)OCC)cc2)C1
InChIInChI=1S/C27H36N4O5/c1-3-5-15-31-16-14-22(18-31)28-25(33)24(17-19-6-12-23(32)13-7-19)30-27(35)29-21-10-8-20(9-11-21)26(34)36-4-2/h6-13,22,24,32H,3-5,14-18H2,1-2H3,(H,28,33)(H2,29,30,35)/p+1/t22?,24-/m0/s1
InChIKeyIFSQFJFYPDOFTN-GITCGBDTSA-O
XLogP1.88
TPSA121.20 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 51.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[(2S)-1-[(1-ethylpyrrolidin-3-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
CID 44590166
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)piperidin-4-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
CID 44528608
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)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
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-[[(4-hydroxybenzoyl)amino]carbamoylamino]benzoate
CID 134119432
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
ethyl 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide
CID 45266401
propan-2-yl 4-[[(2S)-1-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid
CID 44529672

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-1-[(1-butylpyrrolidin-1-ium-3-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[(2S)-1-[(1-butylpyrrolidin-1-ium-3-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate (CID 143407443) is ethyl 4-[[(2S)-1-[(1-butylpyrrolidin-1-ium-3-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[[(2S)-1-[(1-butylpyrrolidin-1-ium-3-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[(2S)-1-[(1-butylpyrrolidin-1-ium-3-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate is CCCC[NH+]1CCC(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)Nc2ccc(C(=O)OCC)cc2)C1.
What is the InChIKey of ethyl 4-[[(2S)-1-[(1-butylpyrrolidin-1-ium-3-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate?
The InChIKey is IFSQFJFYPDOFTN-GITCGBDTSA-O. The full InChI is InChI=1S/C27H36N4O5/c1-3-5-15-31-16-14-22(18-31)28-25(33)24(17-19-6-12-23(32)13-7-19)30-27(35)29-21-10-8-20(9-11-21)26(34)36-4-2/h6-13,22,24,32H,3-5,14-18H2,1-2H3,(H,28,33)(H2,29,30,35)/p+1/t22?,24-/m0/s1.
What are the key properties of ethyl 4-[[(2S)-1-[(1-butylpyrrolidin-1-ium-3-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate?
ethyl 4-[[(2S)-1-[(1-butylpyrrolidin-1-ium-3-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate has a molecular weight of 497.62 g/mol, XLogP of 1.88, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S)-1-[(1-butylpyrrolidin-1-ium-3-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate is sourced from PubChem (CID 143407443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).