4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoic acid

C29H32N4O6 — CID 90718988

IUPAC4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)NC1CCN(Cc2ccc(O)cc2)CC1
InChIInChI=1S/C29H32N4O6/c34-24-9-1-19(2-10-24)17-26(32-29(39)31-22-7-5-21(6-8-22)28(37)38)27(36)30-23-13-15-33(16-14-23)18-20-3-11-25(35)12-4-20/h1-12,23,26,34-35H,13-18H2,(H,30,36)(H,37,38)(H2,31,32,39)/t26-/m0/s1
InChIKeyWMXKDJTWIDUFEI-SANMLTNESA-N
MW532.60 g/mol
LogP3.31
Rot. Bonds9

About 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoic acid

4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoic acid (PubChem CID 90718988) has the molecular formula C29H32N4O6 and a molecular weight of 532.60 g/mol. Its IUPAC name is 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoic acid
PubChem CID90718988
Molecular FormulaC29H32N4O6
Molecular Weight532.60 g/mol
Exact Mass532.23
IUPAC Name4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)NC1CCN(Cc2ccc(O)cc2)CC1
InChIInChI=1S/C29H32N4O6/c34-24-9-1-19(2-10-24)17-26(32-29(39)31-22-7-5-21(6-8-22)28(37)38)27(36)30-23-13-15-33(16-14-23)18-20-3-11-25(35)12-4-20/h1-12,23,26,34-35H,13-18H2,(H,30,36)(H,37,38)(H2,31,32,39)/t26-/m0/s1
InChIKeyWMXKDJTWIDUFEI-SANMLTNESA-N
XLogP3.31
TPSA151.23 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.60
LogP ≤ 53.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoic acid with MolForge

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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
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-[(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-ethylpyrrolidin-3-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
CID 44590166
4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 69395798
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
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
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
4-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid
CID 67038828
(2R)-N-cyclopropyl-3-phenyl-2-(pyridin-4-ylcarbamoylamino)propanamide
CID 94798428

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoic acid?
The IUPAC name of 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoic acid (CID 90718988) is 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoic acid?
The canonical SMILES for 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoic acid is O=C(Nc1ccc(C(=O)O)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)NC1CCN(Cc2ccc(O)cc2)CC1.
What is the InChIKey of 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoic acid?
The InChIKey is WMXKDJTWIDUFEI-SANMLTNESA-N. The full InChI is InChI=1S/C29H32N4O6/c34-24-9-1-19(2-10-24)17-26(32-29(39)31-22-7-5-21(6-8-22)28(37)38)27(36)30-23-13-15-33(16-14-23)18-20-3-11-25(35)12-4-20/h1-12,23,26,34-35H,13-18H2,(H,30,36)(H,37,38)(H2,31,32,39)/t26-/m0/s1.
What are the key properties of 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoic acid?
4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoic acid has a molecular weight of 532.60 g/mol, XLogP of 3.31, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoic acid is sourced from PubChem (CID 90718988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).