disodium;(2S)-3-[4-[3-[benzyl-[(4-butylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoate;3-[4-[3-[benzyl-[(4-methylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methoxy-2-methylpropanoic acid;3-[4-[3-[benzyl(phenylcarbamoyl)amino]propoxy]phenyl]-2-methoxy-2-methylpropanoic acid;(2S)-3-[4-[3-[benzyl-[(4-phenylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoate;(2S)-3-[4-[3-(butylcarbamoylamino)propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-3-[4-[3-[(4-butylphenyl)carbamoylamino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-3-[4-[3-[(4-ethoxyphenyl)carbamoylamino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-2-methyl-2-phenoxy-3-[4-[3-(2-phenylethylcarbamoylamino)propoxy]phenyl]propanoic acid

C243H276N16Na2O41 — CID 158307455

IUPACdisodium;(2S)-3-[4-[3-[benzyl-[(4-butylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoate;3-[4-[3-[benzyl-[(4-methylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methoxy-2-methylpropanoic acid;3-[4-[3-[benzyl(phenylcarbamoyl)amino]propoxy]phenyl]-2-methoxy-2-methylpropanoic acid;(2S)-3-[4-[3-[benzyl-[(4-phenylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoate;(2S)-3-[4-[3-(butylcarbamoylamino)propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-3-[4-[3-[(4-butylphenyl)carbamoylamino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-3-[4-[3-[(4-ethoxyphenyl)carbamoylamino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-2-methyl-2-phenoxy-3-[4-[3-(2-phenylethylcarbamoylamino)propoxy]phenyl]propanoic acid
SMILESCCCCNC(=O)NCCCOc1ccc(C[C@](C)(Oc2ccccc2)C(=O)O)cc1.CCCCc1ccc(NC(=O)N(CCCOc2ccc(C[C@](C)(Oc3ccccc3)C(=O)[O-])cc2)Cc2ccccc2)cc1.CCCCc1ccc(NC(=O)NCCCOc2ccc(C[C@](C)(Oc3ccccc3)C(=O)O)cc2)cc1.CCOc1ccc(NC(=O)NCCCOc2ccc(C[C@](C)(Oc3ccccc3)C(=O)O)cc2)cc1.COC(C)(Cc1ccc(OCCCN(Cc2ccccc2)C(=O)Nc2ccc(C)cc2)cc1)C(=O)O.COC(C)(Cc1ccc(OCCCN(Cc2ccccc2)C(=O)Nc2ccccc2)cc1)C(=O)O.C[C@@](Cc1ccc(OCCCN(Cc2ccccc2)C(=O)Nc2ccc(-c3ccccc3)cc2)cc1)(Oc1ccccc1)C(=O)[O-].C[C@@](Cc1ccc(OCCCNC(=O)NCCc2ccccc2)cc1)(Oc1ccccc1)C(=O)O.[Na+].[Na+]
InChIInChI=1S/C39H38N2O5.C37H42N2O5.C30H36N2O5.C29H34N2O5.C28H32N2O6.2C28H32N2O5.C24H32N2O5.2Na/c1-39(37(42)43,46-36-16-9-4-10-17-36)28-30-18-24-35(25-19-30)45-27-11-26-41(29-31-12-5-2-6-13-31)38(44)40-34-22-20-33(21-23-34)32-14-7-3-8-15-32;1-3-4-12-29-17-21-32(22-18-29)38-36(42)39(28-31-13-7-5-8-14-31)25-11-26-43-33-23-19-30(20-24-33)27-37(2,35(40)41)44-34-15-9-6-10-16-34;1-3-4-9-23-12-16-25(17-13-23)32-29(35)31-20-8-21-36-26-18-14-24(15-19-26)22-30(2,28(33)34)37-27-10-6-5-7-11-27;1-22-10-14-25(15-11-22)30-28(34)31(21-24-8-5-4-6-9-24)18-7-19-36-26-16-12-23(13-17-26)20-29(2,35-3)27(32)33;1-3-34-23-16-12-22(13-17-23)30-27(33)29-18-7-19-35-24-14-10-21(11-15-24)20-28(2,26(31)32)36-25-8-5-4-6-9-25;1-28(34-2,26(31)32)20-22-14-16-25(17-15-22)35-19-9-18-30(21-23-10-5-3-6-11-23)27(33)29-24-12-7-4-8-13-24;1-28(26(31)32,35-25-11-6-3-7-12-25)21-23-13-15-24(16-14-23)34-20-8-18-29-27(33)30-19-17-22-9-4-2-5-10-22;1-3-4-15-25-23(29)26-16-8-17-30-20-13-11-19(12-14-20)18-24(2,22(27)28)31-21-9-6-5-7-10-21;;/h2-10,12-25H,11,26-29H2,1H3,(H,40,44)(H,42,43);5-10,13-24H,3-4,11-12,25-28H2,1-2H3,(H,38,42)(H,40,41);5-7,10-19H,3-4,8-9,20-22H2,1-2H3,(H,33,34)(H2,31,32,35);4-6,8-17H,7,18-21H2,1-3H3,(H,30,34)(H,32,33);4-6,8-17H,3,7,18-20H2,1-2H3,(H,31,32)(H2,29,30,33);3-8,10-17H,9,18-21H2,1-2H3,(H,29,33)(H,31,32);2-7,9-16H,8,17-21H2,1H3,(H,31,32)(H2,29,30,33);5-7,9-14H,3-4,8,15-18H2,1-2H3,(H,27,28)(H2,25,26,29);;/q;;;;;;;;2*+1/p-2/t39-;37-;30-;;28-;;28-;24-;;/m000.0.00../s1
InChIKeyZSTVOGQEKMCJSM-LOWWXOMNSA-L
MW4122.93 g/mol
LogP38.12
Rot. Bonds107

About disodium;(2S)-3-[4-[3-[benzyl-[(4-butylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoate;3-[4-[3-[benzyl-[(4-methylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methoxy-2-methylpropanoic acid;3-[4-[3-[benzyl(phenylcarbamoyl)amino]propoxy]phenyl]-2-methoxy-2-methylpropanoic acid;(2S)-3-[4-[3-[benzyl-[(4-phenylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoate;(2S)-3-[4-[3-(butylcarbamoylamino)propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-3-[4-[3-[(4-butylphenyl)carbamoylamino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-3-[4-[3-[(4-ethoxyphenyl)carbamoylamino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-2-methyl-2-phenoxy-3-[4-[3-(2-phenylethylcarbamoylamino)propoxy]phenyl]propanoic acid

disodium;(2S)-3-[4-[3-[benzyl-[(4-butylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoate;3-[4-[3-[benzyl-[(4-methylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methoxy-2-methylpropanoic acid;3-[4-[3-[benzyl(phenylcarbamoyl)amino]propoxy]phenyl]-2-methoxy-2-methylpropanoic acid;(2S)-3-[4-[3-[benzyl-[(4-phenylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoate;(2S)-3-[4-[3-(butylcarbamoylamino)propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-3-[4-[3-[(4-butylphenyl)carbamoylamino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-3-[4-[3-[(4-ethoxyphenyl)carbamoylamino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-2-methyl-2-phenoxy-3-[4-[3-(2-phenylethylcarbamoylamino)propoxy]phenyl]propanoic acid (PubChem CID 158307455) has the molecular formula C243H276N16Na2O41 and a molecular weight of 4122.93 g/mol. Its IUPAC name is disodium;(2S)-3-[4-[3-[benzyl-[(4-butylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoate;3-[4-[3-[benzyl-[(4-methylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methoxy-2-methylpropanoic acid;3-[4-[3-[benzyl(phenylcarbamoyl)amino]propoxy]phenyl]-2-methoxy-2-methylpropanoic acid;(2S)-3-[4-[3-[benzyl-[(4-phenylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoate;(2S)-3-[4-[3-(butylcarbamoylamino)propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-3-[4-[3-[(4-butylphenyl)carbamoylamino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-3-[4-[3-[(4-ethoxyphenyl)carbamoylamino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-2-methyl-2-phenoxy-3-[4-[3-(2-phenylethylcarbamoylamino)propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Namedisodium;(2S)-3-[4-[3-[benzyl-[(4-butylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoate;3-[4-[3-[benzyl-[(4-methylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methoxy-2-methylpropanoic acid;3-[4-[3-[benzyl(phenylcarbamoyl)amino]propoxy]phenyl]-2-methoxy-2-methylpropanoic acid;(2S)-3-[4-[3-[benzyl-[(4-phenylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoate;(2S)-3-[4-[3-(butylcarbamoylamino)propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-3-[4-[3-[(4-butylphenyl)carbamoylamino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-3-[4-[3-[(4-ethoxyphenyl)carbamoylamino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-2-methyl-2-phenoxy-3-[4-[3-(2-phenylethylcarbamoylamino)propoxy]phenyl]propanoic acid
PubChem CID158307455
Molecular FormulaC243H276N16Na2O41
Molecular Weight4122.93 g/mol
Exact Mass4119.98
IUPAC Namedisodium;(2S)-3-[4-[3-[benzyl-[(4-butylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoate;3-[4-[3-[benzyl-[(4-methylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methoxy-2-methylpropanoic acid;3-[4-[3-[benzyl(phenylcarbamoyl)amino]propoxy]phenyl]-2-methoxy-2-methylpropanoic acid;(2S)-3-[4-[3-[benzyl-[(4-phenylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoate;(2S)-3-[4-[3-(butylcarbamoylamino)propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-3-[4-[3-[(4-butylphenyl)carbamoylamino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-3-[4-[3-[(4-ethoxyphenyl)carbamoylamino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-2-methyl-2-phenoxy-3-[4-[3-(2-phenylethylcarbamoylamino)propoxy]phenyl]propanoic acid
SMILESCCCCNC(=O)NCCCOc1ccc(C[C@](C)(Oc2ccccc2)C(=O)O)cc1.CCCCc1ccc(NC(=O)N(CCCOc2ccc(C[C@](C)(Oc3ccccc3)C(=O)[O-])cc2)Cc2ccccc2)cc1.CCCCc1ccc(NC(=O)NCCCOc2ccc(C[C@](C)(Oc3ccccc3)C(=O)O)cc2)cc1.CCOc1ccc(NC(=O)NCCCOc2ccc(C[C@](C)(Oc3ccccc3)C(=O)O)cc2)cc1.COC(C)(Cc1ccc(OCCCN(Cc2ccccc2)C(=O)Nc2ccc(C)cc2)cc1)C(=O)O.COC(C)(Cc1ccc(OCCCN(Cc2ccccc2)C(=O)Nc2ccccc2)cc1)C(=O)O.C[C@@](Cc1ccc(OCCCN(Cc2ccccc2)C(=O)Nc2ccc(-c3ccccc3)cc2)cc1)(Oc1ccccc1)C(=O)[O-].C[C@@](Cc1ccc(OCCCNC(=O)NCCc2ccccc2)cc1)(Oc1ccccc1)C(=O)O.[Na+].[Na+]
InChIInChI=1S/C39H38N2O5.C37H42N2O5.C30H36N2O5.C29H34N2O5.C28H32N2O6.2C28H32N2O5.C24H32N2O5.2Na/c1-39(37(42)43,46-36-16-9-4-10-17-36)28-30-18-24-35(25-19-30)45-27-11-26-41(29-31-12-5-2-6-13-31)38(44)40-34-22-20-33(21-23-34)32-14-7-3-8-15-32;1-3-4-12-29-17-21-32(22-18-29)38-36(42)39(28-31-13-7-5-8-14-31)25-11-26-43-33-23-19-30(20-24-33)27-37(2,35(40)41)44-34-15-9-6-10-16-34;1-3-4-9-23-12-16-25(17-13-23)32-29(35)31-20-8-21-36-26-18-14-24(15-19-26)22-30(2,28(33)34)37-27-10-6-5-7-11-27;1-22-10-14-25(15-11-22)30-28(34)31(21-24-8-5-4-6-9-24)18-7-19-36-26-16-12-23(13-17-26)20-29(2,35-3)27(32)33;1-3-34-23-16-12-22(13-17-23)30-27(33)29-18-7-19-35-24-14-10-21(11-15-24)20-28(2,26(31)32)36-25-8-5-4-6-9-25;1-28(34-2,26(31)32)20-22-14-16-25(17-15-22)35-19-9-18-30(21-23-10-5-3-6-11-23)27(33)29-24-12-7-4-8-13-24;1-28(26(31)32,35-25-11-6-3-7-12-25)21-23-13-15-24(16-14-23)34-20-8-18-29-27(33)30-19-17-22-9-4-2-5-10-22;1-3-4-15-25-23(29)26-16-8-17-30-20-13-11-19(12-14-20)18-24(2,22(27)28)31-21-9-6-5-7-10-21;;/h2-10,12-25H,11,26-29H2,1H3,(H,40,44)(H,42,43);5-10,13-24H,3-4,11-12,25-28H2,1-2H3,(H,38,42)(H,40,41);5-7,10-19H,3-4,8-9,20-22H2,1-2H3,(H,33,34)(H2,31,32,35);4-6,8-17H,7,18-21H2,1-3H3,(H,30,34)(H,32,33);4-6,8-17H,3,7,18-20H2,1-2H3,(H,31,32)(H2,29,30,33);3-8,10-17H,9,18-21H2,1-2H3,(H,29,33)(H,31,32);2-7,9-16H,8,17-21H2,1H3,(H,31,32)(H2,29,30,33);5-7,9-14H,3-4,8,15-18H2,1-2H3,(H,27,28)(H2,25,26,29);;/q;;;;;;;;2*+1/p-2/t39-;37-;30-;;28-;;28-;24-;;/m000.0.00../s1
InChIKeyZSTVOGQEKMCJSM-LOWWXOMNSA-L
XLogP38.12
TPSA754.85 Ų
H-Bond Donors18
H-Bond Acceptors35
Rotatable Bonds107
Heavy Atoms302
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004122.93
LogP ≤ 538.12
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1035

Analyze disodium;(2S)-3-[4-[3-[benzyl-[(4-butylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoate;3-[4-[3-[benzyl-[(4-methylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methoxy-2-methylpropanoic acid;3-[4-[3-[benzyl(phenylcarbamoyl)amino]propoxy]phenyl]-2-methoxy-2-methylpropanoic acid;(2S)-3-[4-[3-[benzyl-[(4-phenylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoate;(2S)-3-[4-[3-(butylcarbamoylamino)propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-3-[4-[3-[(4-butylphenyl)carbamoylamino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-3-[4-[3-[(4-ethoxyphenyl)carbamoylamino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-2-methyl-2-phenoxy-3-[4-[3-(2-phenylethylcarbamoylamino)propoxy]phenyl]propanoic acid with MolForge

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Related Compounds

(2S)-3-[4-[3-[benzyl-[(4-butylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
CID 58582500
3-[4-[3-[benzyl(phenylcarbamoyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
CID 23590899
(2S)-2-methyl-2-phenoxy-3-[4-[3-[(4-phenylphenyl)carbamoyl-propylamino]propoxy]phenyl]propanoic acid
CID 58582530
methyl 3-[4-[3-[benzyl-[(4-phenylphenyl)carbamoyl]amino]propoxy]phenyl]-2-ethoxy-2-methylpropanoate
CID 70997911
(2S)-3-[4-[3-[butylcarbamoyl(methyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
CID 58582506
3-[4-[3-[benzyl(propan-2-ylcarbamoyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
CID 23590896
[(2S)-3-[4-[3-[1,3-benzodioxol-5-ylcarbamoyl(benzyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoyl]oxidanium
CID 163714222
1-[2-(4-methoxyphenyl)ethyl]-3-(4-phenylphenyl)urea
CID 108867012
[4-[[butyl-[(4-ethoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 5179532
1-(4-butylphenyl)-3-(4-ethoxyphenyl)urea
CID 108874274
N-[(4-ethoxyphenyl)methyl]-N-methyl-4-(phenylcarbamoylamino)benzamide
CID 55370905
1-(4-phenylphenyl)-3-(3-phenylpropyl)urea
CID 108867243

Frequently Asked Questions

What is the IUPAC name of disodium;(2S)-3-[4-[3-[benzyl-[(4-butylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoate;3-[4-[3-[benzyl-[(4-methylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methoxy-2-methylpropanoic acid;3-[4-[3-[benzyl(phenylcarbamoyl)amino]propoxy]phenyl]-2-methoxy-2-methylpropanoic acid;(2S)-3-[4-[3-[benzyl-[(4-phenylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoate;(2S)-3-[4-[3-(butylcarbamoylamino)propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-3-[4-[3-[(4-butylphenyl)carbamoylamino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-3-[4-[3-[(4-ethoxyphenyl)carbamoylamino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-2-methyl-2-phenoxy-3-[4-[3-(2-phenylethylcarbamoylamino)propoxy]phenyl]propanoic acid?
The IUPAC name of disodium;(2S)-3-[4-[3-[benzyl-[(4-butylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoate;3-[4-[3-[benzyl-[(4-methylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methoxy-2-methylpropanoic acid;3-[4-[3-[benzyl(phenylcarbamoyl)amino]propoxy]phenyl]-2-methoxy-2-methylpropanoic acid;(2S)-3-[4-[3-[benzyl-[(4-phenylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoate;(2S)-3-[4-[3-(butylcarbamoylamino)propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-3-[4-[3-[(4-butylphenyl)carbamoylamino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-3-[4-[3-[(4-ethoxyphenyl)carbamoylamino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-2-methyl-2-phenoxy-3-[4-[3-(2-phenylethylcarbamoylamino)propoxy]phenyl]propanoic acid (CID 158307455) is disodium;(2S)-3-[4-[3-[benzyl-[(4-butylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoate;3-[4-[3-[benzyl-[(4-methylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methoxy-2-methylpropanoic acid;3-[4-[3-[benzyl(phenylcarbamoyl)amino]propoxy]phenyl]-2-methoxy-2-methylpropanoic acid;(2S)-3-[4-[3-[benzyl-[(4-phenylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoate;(2S)-3-[4-[3-(butylcarbamoylamino)propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-3-[4-[3-[(4-butylphenyl)carbamoylamino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-3-[4-[3-[(4-ethoxyphenyl)carbamoylamino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-2-methyl-2-phenoxy-3-[4-[3-(2-phenylethylcarbamoylamino)propoxy]phenyl]propanoic acid.
What is the SMILES notation for disodium;(2S)-3-[4-[3-[benzyl-[(4-butylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoate;3-[4-[3-[benzyl-[(4-methylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methoxy-2-methylpropanoic acid;3-[4-[3-[benzyl(phenylcarbamoyl)amino]propoxy]phenyl]-2-methoxy-2-methylpropanoic acid;(2S)-3-[4-[3-[benzyl-[(4-phenylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoate;(2S)-3-[4-[3-(butylcarbamoylamino)propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-3-[4-[3-[(4-butylphenyl)carbamoylamino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-3-[4-[3-[(4-ethoxyphenyl)carbamoylamino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-2-methyl-2-phenoxy-3-[4-[3-(2-phenylethylcarbamoylamino)propoxy]phenyl]propanoic acid?
The canonical SMILES for disodium;(2S)-3-[4-[3-[benzyl-[(4-butylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoate;3-[4-[3-[benzyl-[(4-methylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methoxy-2-methylpropanoic acid;3-[4-[3-[benzyl(phenylcarbamoyl)amino]propoxy]phenyl]-2-methoxy-2-methylpropanoic acid;(2S)-3-[4-[3-[benzyl-[(4-phenylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoate;(2S)-3-[4-[3-(butylcarbamoylamino)propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-3-[4-[3-[(4-butylphenyl)carbamoylamino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-3-[4-[3-[(4-ethoxyphenyl)carbamoylamino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-2-methyl-2-phenoxy-3-[4-[3-(2-phenylethylcarbamoylamino)propoxy]phenyl]propanoic acid is CCCCNC(=O)NCCCOc1ccc(C[C@](C)(Oc2ccccc2)C(=O)O)cc1.CCCCc1ccc(NC(=O)N(CCCOc2ccc(C[C@](C)(Oc3ccccc3)C(=O)[O-])cc2)Cc2ccccc2)cc1.CCCCc1ccc(NC(=O)NCCCOc2ccc(C[C@](C)(Oc3ccccc3)C(=O)O)cc2)cc1.CCOc1ccc(NC(=O)NCCCOc2ccc(C[C@](C)(Oc3ccccc3)C(=O)O)cc2)cc1.COC(C)(Cc1ccc(OCCCN(Cc2ccccc2)C(=O)Nc2ccc(C)cc2)cc1)C(=O)O.COC(C)(Cc1ccc(OCCCN(Cc2ccccc2)C(=O)Nc2ccccc2)cc1)C(=O)O.C[C@@](Cc1ccc(OCCCN(Cc2ccccc2)C(=O)Nc2ccc(-c3ccccc3)cc2)cc1)(Oc1ccccc1)C(=O)[O-].C[C@@](Cc1ccc(OCCCNC(=O)NCCc2ccccc2)cc1)(Oc1ccccc1)C(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;(2S)-3-[4-[3-[benzyl-[(4-butylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoate;3-[4-[3-[benzyl-[(4-methylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methoxy-2-methylpropanoic acid;3-[4-[3-[benzyl(phenylcarbamoyl)amino]propoxy]phenyl]-2-methoxy-2-methylpropanoic acid;(2S)-3-[4-[3-[benzyl-[(4-phenylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoate;(2S)-3-[4-[3-(butylcarbamoylamino)propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-3-[4-[3-[(4-butylphenyl)carbamoylamino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-3-[4-[3-[(4-ethoxyphenyl)carbamoylamino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-2-methyl-2-phenoxy-3-[4-[3-(2-phenylethylcarbamoylamino)propoxy]phenyl]propanoic acid?
The InChIKey is ZSTVOGQEKMCJSM-LOWWXOMNSA-L. The full InChI is InChI=1S/C39H38N2O5.C37H42N2O5.C30H36N2O5.C29H34N2O5.C28H32N2O6.2C28H32N2O5.C24H32N2O5.2Na/c1-39(37(42)43,46-36-16-9-4-10-17-36)28-30-18-24-35(25-19-30)45-27-11-26-41(29-31-12-5-2-6-13-31)38(44)40-34-22-20-33(21-23-34)32-14-7-3-8-15-32;1-3-4-12-29-17-21-32(22-18-29)38-36(42)39(28-31-13-7-5-8-14-31)25-11-26-43-33-23-19-30(20-24-33)27-37(2,35(40)41)44-34-15-9-6-10-16-34;1-3-4-9-23-12-16-25(17-13-23)32-29(35)31-20-8-21-36-26-18-14-24(15-19-26)22-30(2,28(33)34)37-27-10-6-5-7-11-27;1-22-10-14-25(15-11-22)30-28(34)31(21-24-8-5-4-6-9-24)18-7-19-36-26-16-12-23(13-17-26)20-29(2,35-3)27(32)33;1-3-34-23-16-12-22(13-17-23)30-27(33)29-18-7-19-35-24-14-10-21(11-15-24)20-28(2,26(31)32)36-25-8-5-4-6-9-25;1-28(34-2,26(31)32)20-22-14-16-25(17-15-22)35-19-9-18-30(21-23-10-5-3-6-11-23)27(33)29-24-12-7-4-8-13-24;1-28(26(31)32,35-25-11-6-3-7-12-25)21-23-13-15-24(16-14-23)34-20-8-18-29-27(33)30-19-17-22-9-4-2-5-10-22;1-3-4-15-25-23(29)26-16-8-17-30-20-13-11-19(12-14-20)18-24(2,22(27)28)31-21-9-6-5-7-10-21;;/h2-10,12-25H,11,26-29H2,1H3,(H,40,44)(H,42,43);5-10,13-24H,3-4,11-12,25-28H2,1-2H3,(H,38,42)(H,40,41);5-7,10-19H,3-4,8-9,20-22H2,1-2H3,(H,33,34)(H2,31,32,35);4-6,8-17H,7,18-21H2,1-3H3,(H,30,34)(H,32,33);4-6,8-17H,3,7,18-20H2,1-2H3,(H,31,32)(H2,29,30,33);3-8,10-17H,9,18-21H2,1-2H3,(H,29,33)(H,31,32);2-7,9-16H,8,17-21H2,1H3,(H,31,32)(H2,29,30,33);5-7,9-14H,3-4,8,15-18H2,1-2H3,(H,27,28)(H2,25,26,29);;/q;;;;;;;;2*+1/p-2/t39-;37-;30-;;28-;;28-;24-;;/m000.0.00../s1.
What are the key properties of disodium;(2S)-3-[4-[3-[benzyl-[(4-butylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoate;3-[4-[3-[benzyl-[(4-methylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methoxy-2-methylpropanoic acid;3-[4-[3-[benzyl(phenylcarbamoyl)amino]propoxy]phenyl]-2-methoxy-2-methylpropanoic acid;(2S)-3-[4-[3-[benzyl-[(4-phenylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoate;(2S)-3-[4-[3-(butylcarbamoylamino)propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-3-[4-[3-[(4-butylphenyl)carbamoylamino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-3-[4-[3-[(4-ethoxyphenyl)carbamoylamino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-2-methyl-2-phenoxy-3-[4-[3-(2-phenylethylcarbamoylamino)propoxy]phenyl]propanoic acid?
disodium;(2S)-3-[4-[3-[benzyl-[(4-butylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoate;3-[4-[3-[benzyl-[(4-methylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methoxy-2-methylpropanoic acid;3-[4-[3-[benzyl(phenylcarbamoyl)amino]propoxy]phenyl]-2-methoxy-2-methylpropanoic acid;(2S)-3-[4-[3-[benzyl-[(4-phenylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoate;(2S)-3-[4-[3-(butylcarbamoylamino)propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-3-[4-[3-[(4-butylphenyl)carbamoylamino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-3-[4-[3-[(4-ethoxyphenyl)carbamoylamino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-2-methyl-2-phenoxy-3-[4-[3-(2-phenylethylcarbamoylamino)propoxy]phenyl]propanoic acid has a molecular weight of 4122.93 g/mol, XLogP of 38.12, 107 rotatable bonds, 18 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S)-3-[4-[3-[benzyl-[(4-butylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoate;3-[4-[3-[benzyl-[(4-methylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methoxy-2-methylpropanoic acid;3-[4-[3-[benzyl(phenylcarbamoyl)amino]propoxy]phenyl]-2-methoxy-2-methylpropanoic acid;(2S)-3-[4-[3-[benzyl-[(4-phenylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoate;(2S)-3-[4-[3-(butylcarbamoylamino)propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-3-[4-[3-[(4-butylphenyl)carbamoylamino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-3-[4-[3-[(4-ethoxyphenyl)carbamoylamino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-2-methyl-2-phenoxy-3-[4-[3-(2-phenylethylcarbamoylamino)propoxy]phenyl]propanoic acid is sourced from PubChem (CID 158307455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).