[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-2-(1H-inden-2-yl)acetate

C118H144N8O19 — CID 157419257

IUPAC[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-2-(1H-inden-2-yl)acetate
SMILESCOc1ccc(CCc2ccccc2OCC(CN(C)C)OC(=O)[C@H](N)C2=Cc3ccccc3C2)cc1.COc1ccc(CCc2ccccc2OCC(CN(C)C)OC(=O)[C@H](N)Cc2ccc(O)cc2)cc1.COc1ccc(CCc2ccccc2OC[C@@H](CN(C)C)OC(=O)[C@H](N)Cc2ccc(O)cc2)cc1.COc1ccc(CCc2ccccc2OC[C@H](CN(C)C)OC(=O)[C@H](N)Cc2ccc(O)cc2)cc1
InChIInChI=1S/C31H36N2O4.3C29H36N2O5/c1-33(2)20-28(37-31(34)30(32)26-18-24-9-4-5-10-25(24)19-26)21-36-29-11-7-6-8-23(29)15-12-22-13-16-27(35-3)17-14-22;3*1-31(2)19-26(36-29(33)27(30)18-22-9-14-24(32)15-10-22)20-35-28-7-5-4-6-23(28)13-8-21-11-16-25(34-3)17-12-21/h4-11,13-14,16-18,28,30H,12,15,19-21,32H2,1-3H3;3*4-7,9-12,14-17,26-27,32H,8,13,18-20,30H2,1-3H3/t28?,30-;26?,27-;26-,27+;26-,27-/m1101/s1
InChIKeyBPFFYXAGIVSOSN-BWVRFSRTSA-N
MW1978.49 g/mol
LogP15.12
Rot. Bonds51

About [1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-2-(1H-inden-2-yl)acetate

[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-2-(1H-inden-2-yl)acetate (PubChem CID 157419257) has the molecular formula C118H144N8O19 and a molecular weight of 1978.49 g/mol. Its IUPAC name is [1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-2-(1H-inden-2-yl)acetate.

Molecular Properties

Compound Name[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-2-(1H-inden-2-yl)acetate
PubChem CID157419257
Molecular FormulaC118H144N8O19
Molecular Weight1978.49 g/mol
Exact Mass1977.05
IUPAC Name[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-2-(1H-inden-2-yl)acetate
SMILESCOc1ccc(CCc2ccccc2OCC(CN(C)C)OC(=O)[C@H](N)C2=Cc3ccccc3C2)cc1.COc1ccc(CCc2ccccc2OCC(CN(C)C)OC(=O)[C@H](N)Cc2ccc(O)cc2)cc1.COc1ccc(CCc2ccccc2OC[C@@H](CN(C)C)OC(=O)[C@H](N)Cc2ccc(O)cc2)cc1.COc1ccc(CCc2ccccc2OC[C@H](CN(C)C)OC(=O)[C@H](N)Cc2ccc(O)cc2)cc1
InChIInChI=1S/C31H36N2O4.3C29H36N2O5/c1-33(2)20-28(37-31(34)30(32)26-18-24-9-4-5-10-25(24)19-26)21-36-29-11-7-6-8-23(29)15-12-22-13-16-27(35-3)17-14-22;3*1-31(2)19-26(36-29(33)27(30)18-22-9-14-24(32)15-10-22)20-35-28-7-5-4-6-23(28)13-8-21-11-16-25(34-3)17-12-21/h4-11,13-14,16-18,28,30H,12,15,19-21,32H2,1-3H3;3*4-7,9-12,14-17,26-27,32H,8,13,18-20,30H2,1-3H3/t28?,30-;26?,27-;26-,27+;26-,27-/m1101/s1
InChIKeyBPFFYXAGIVSOSN-BWVRFSRTSA-N
XLogP15.12
TPSA356.77 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds51
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001978.49
LogP ≤ 515.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-2-(1H-inden-2-yl)acetate with MolForge

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Related Compounds

(E)-4-[1-(dimethylamino)-3-[2-[2-(4-ethylphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobut-2-enoic acid;(E)-4-[(2R)-1-(dimethylamino)-3-[2-[2-(4-ethylphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobut-2-enoic acid;[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-2-(1H-inden-2-yl)acetate;[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-2-(1H-inden-2-yl)acetate;[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-2-(1H-inden-2-yl)acetate
CID 157167177
2-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-2-oxoacetic acid
CID 160583452
[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] propanoate
CID 138717305
[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] pentanoate
CID 138717473
6-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-6-oxohexanoic acid
CID 138717265
6-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-6-oxohexanoic acid;6-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-6-oxohexanoic acid;6-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-6-oxohexanoic acid
CID 161271642
[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] hexanoate
CID 138717362
7-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-7-oxoheptanoic acid
CID 138717267
(E)-4-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobut-2-enoic acid
CID 138717294
(E)-4-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobut-2-enoic acid
CID 138717295
3-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid
CID 138717180
4-[1-(dimethylamino)-3-[2-[4-(4-methoxyphenyl)butyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
CID 157430635

Frequently Asked Questions

What is the IUPAC name of [1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-2-(1H-inden-2-yl)acetate?
The IUPAC name of [1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-2-(1H-inden-2-yl)acetate (CID 157419257) is [1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-2-(1H-inden-2-yl)acetate.
What is the SMILES notation for [1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-2-(1H-inden-2-yl)acetate?
The canonical SMILES for [1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-2-(1H-inden-2-yl)acetate is COc1ccc(CCc2ccccc2OCC(CN(C)C)OC(=O)[C@H](N)C2=Cc3ccccc3C2)cc1.COc1ccc(CCc2ccccc2OCC(CN(C)C)OC(=O)[C@H](N)Cc2ccc(O)cc2)cc1.COc1ccc(CCc2ccccc2OC[C@@H](CN(C)C)OC(=O)[C@H](N)Cc2ccc(O)cc2)cc1.COc1ccc(CCc2ccccc2OC[C@H](CN(C)C)OC(=O)[C@H](N)Cc2ccc(O)cc2)cc1.
What is the InChIKey of [1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-2-(1H-inden-2-yl)acetate?
The InChIKey is BPFFYXAGIVSOSN-BWVRFSRTSA-N. The full InChI is InChI=1S/C31H36N2O4.3C29H36N2O5/c1-33(2)20-28(37-31(34)30(32)26-18-24-9-4-5-10-25(24)19-26)21-36-29-11-7-6-8-23(29)15-12-22-13-16-27(35-3)17-14-22;3*1-31(2)19-26(36-29(33)27(30)18-22-9-14-24(32)15-10-22)20-35-28-7-5-4-6-23(28)13-8-21-11-16-25(34-3)17-12-21/h4-11,13-14,16-18,28,30H,12,15,19-21,32H2,1-3H3;3*4-7,9-12,14-17,26-27,32H,8,13,18-20,30H2,1-3H3/t28?,30-;26?,27-;26-,27+;26-,27-/m1101/s1.
What are the key properties of [1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-2-(1H-inden-2-yl)acetate?
[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-2-(1H-inden-2-yl)acetate has a molecular weight of 1978.49 g/mol, XLogP of 15.12, 51 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-3-(4-hydroxyphenyl)propanoate;[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (2R)-2-amino-2-(1H-inden-2-yl)acetate is sourced from PubChem (CID 157419257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).