3-[3-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid;2-[4-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(2-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;2-[4-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;3-[3-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid;3-[3-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylthiophen-2-yl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid

C155H201FN10O25S6 — CID 159581828

IUPAC3-[3-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid;2-[4-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(2-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;2-[4-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;3-[3-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid;3-[3-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylthiophen-2-yl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CCCc1ccccc1F)S(=O)(=O)c1cccc(-c2cccc(CCC(=O)O)c2)c1.Cc1cccc(CCCC(C)(C)NC[C@@H](O)CN(C)S(=O)(=O)c2cccc(-c3ccc(CC(=O)O)cc3)c2)c1.Cc1cccc(CCCC(C)(C)NC[C@@H](O)CN(C)S(=O)(=O)c2cccc(-c3cccc(CCC(=O)O)c3)c2)c1.Cc1ccccc1CCCC(C)(C)NC[C@@H](O)CN(C)S(=O)(=O)c1cccc(-c2ccc(CC(=O)O)cc2)c1.Cc1ccsc1CCCC(C)(C)NC[C@@H](O)CN(C)S(=O)(=O)c1cccc(-c2cccc(CCC(=O)O)c2)c1
InChIInChI=1S/C32H42N2O5S.C31H39FN2O5S.2C31H40N2O5S.C30H40N2O5S2/c1-24-9-5-10-25(19-24)12-8-18-32(2,3)33-22-29(35)23-34(4)40(38,39)30-15-7-14-28(21-30)27-13-6-11-26(20-27)16-17-31(36)37;1-31(2,18-8-13-24-10-4-5-15-29(24)32)33-21-27(35)22-34(3)40(38,39)28-14-7-12-26(20-28)25-11-6-9-23(19-25)16-17-30(36)37;1-23-8-5-9-24(18-23)10-7-17-31(2,3)32-21-28(34)22-33(4)39(37,38)29-12-6-11-27(20-29)26-15-13-25(14-16-26)19-30(35)36;1-23-9-5-6-10-25(23)12-8-18-31(2,3)32-21-28(34)22-33(4)39(37,38)29-13-7-11-27(20-29)26-16-14-24(15-17-26)19-30(35)36;1-22-15-17-38-28(22)12-7-16-30(2,3)31-20-26(33)21-32(4)39(36,37)27-11-6-10-25(19-27)24-9-5-8-23(18-24)13-14-29(34)35/h5-7,9-11,13-15,19-21,29,33,35H,8,12,16-18,22-23H2,1-4H3,(H,36,37);4-7,9-12,14-15,19-20,27,33,35H,8,13,16-18,21-22H2,1-3H3,(H,36,37);5-6,8-9,11-16,18,20,28,32,34H,7,10,17,19,21-22H2,1-4H3,(H,35,36);5-7,9-11,13-17,20,28,32,34H,8,12,18-19,21-22H2,1-4H3,(H,35,36);5-6,8-11,15,17-19,26,31,33H,7,12-14,16,20-21H2,1-4H3,(H,34,35)/t29-;27-;2*28-;26-/m11111/s1
InChIKeyMJCODXJWOVNUFS-LXRUXDLPSA-N
MW2815.76 g/mol
LogP24.37
Rot. Bonds73

About 3-[3-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid;2-[4-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(2-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;2-[4-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;3-[3-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid;3-[3-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylthiophen-2-yl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid

3-[3-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid;2-[4-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(2-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;2-[4-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;3-[3-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid;3-[3-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylthiophen-2-yl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid (PubChem CID 159581828) has the molecular formula C155H201FN10O25S6 and a molecular weight of 2815.76 g/mol. Its IUPAC name is 3-[3-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid;2-[4-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(2-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;2-[4-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;3-[3-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid;3-[3-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylthiophen-2-yl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid;2-[4-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(2-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;2-[4-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;3-[3-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid;3-[3-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylthiophen-2-yl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
PubChem CID159581828
Molecular FormulaC155H201FN10O25S6
Molecular Weight2815.76 g/mol
Exact Mass2813.31
IUPAC Name3-[3-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid;2-[4-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(2-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;2-[4-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;3-[3-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid;3-[3-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylthiophen-2-yl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CCCc1ccccc1F)S(=O)(=O)c1cccc(-c2cccc(CCC(=O)O)c2)c1.Cc1cccc(CCCC(C)(C)NC[C@@H](O)CN(C)S(=O)(=O)c2cccc(-c3ccc(CC(=O)O)cc3)c2)c1.Cc1cccc(CCCC(C)(C)NC[C@@H](O)CN(C)S(=O)(=O)c2cccc(-c3cccc(CCC(=O)O)c3)c2)c1.Cc1ccccc1CCCC(C)(C)NC[C@@H](O)CN(C)S(=O)(=O)c1cccc(-c2ccc(CC(=O)O)cc2)c1.Cc1ccsc1CCCC(C)(C)NC[C@@H](O)CN(C)S(=O)(=O)c1cccc(-c2cccc(CCC(=O)O)c2)c1
InChIInChI=1S/C32H42N2O5S.C31H39FN2O5S.2C31H40N2O5S.C30H40N2O5S2/c1-24-9-5-10-25(19-24)12-8-18-32(2,3)33-22-29(35)23-34(4)40(38,39)30-15-7-14-28(21-30)27-13-6-11-26(20-27)16-17-31(36)37;1-31(2,18-8-13-24-10-4-5-15-29(24)32)33-21-27(35)22-34(3)40(38,39)28-14-7-12-26(20-28)25-11-6-9-23(19-25)16-17-30(36)37;1-23-8-5-9-24(18-23)10-7-17-31(2,3)32-21-28(34)22-33(4)39(37,38)29-12-6-11-27(20-29)26-15-13-25(14-16-26)19-30(35)36;1-23-9-5-6-10-25(23)12-8-18-31(2,3)32-21-28(34)22-33(4)39(37,38)29-13-7-11-27(20-29)26-16-14-24(15-17-26)19-30(35)36;1-22-15-17-38-28(22)12-7-16-30(2,3)31-20-26(33)21-32(4)39(36,37)27-11-6-10-25(19-27)24-9-5-8-23(18-24)13-14-29(34)35/h5-7,9-11,13-15,19-21,29,33,35H,8,12,16-18,22-23H2,1-4H3,(H,36,37);4-7,9-12,14-15,19-20,27,33,35H,8,13,16-18,21-22H2,1-3H3,(H,36,37);5-6,8-9,11-16,18,20,28,32,34H,7,10,17,19,21-22H2,1-4H3,(H,35,36);5-7,9-11,13-17,20,28,32,34H,8,12,18-19,21-22H2,1-4H3,(H,35,36);5-6,8-11,15,17-19,26,31,33H,7,12-14,16,20-21H2,1-4H3,(H,34,35)/t29-;27-;2*28-;26-/m11111/s1
InChIKeyMJCODXJWOVNUFS-LXRUXDLPSA-N
XLogP24.37
TPSA534.70 Ų
H-Bond Donors15
H-Bond Acceptors26
Rotatable Bonds73
Heavy Atoms197
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002815.76
LogP ≤ 524.37
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1026

Analyze 3-[3-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid;2-[4-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(2-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;2-[4-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;3-[3-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid;3-[3-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylthiophen-2-yl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[3-[3-[[2-hydroxy-3-[[2-methyl-5-(3-methylthiophen-2-yl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
CID 67059231
2-[4-[3-[[(2R)-3-[[5-(2-chlorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;3-[3-[3-[[(2R)-3-[[5-(2-chlorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid;2-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;3-[3-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
CID 159016918
3-[3-[3-[[2-hydroxy-3-[[2-methyl-5-(4-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
CID 67059112
3-[3-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
CID 67058923
4-[3-fluoro-5-[[3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid
CID 67059524
4-[3-fluoro-5-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid
CID 59162107
3-[3-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 59162152
3-[3-[3-[[(2R)-3-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
CID 59162632
3-[2-chloro-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]propanoic acid
CID 59162545
3-[5-fluoro-2-[4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-2-methylphenyl]phenyl]propanoic acid
CID 59162275
3-[3,5-difluoro-2-[4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-2-methylphenyl]phenyl]propanoic acid
CID 59162565
3-[4-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
CID 59162139

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid;2-[4-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(2-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;2-[4-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;3-[3-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid;3-[3-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylthiophen-2-yl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid;2-[4-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(2-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;2-[4-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;3-[3-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid;3-[3-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylthiophen-2-yl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid (CID 159581828) is 3-[3-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid;2-[4-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(2-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;2-[4-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;3-[3-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid;3-[3-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylthiophen-2-yl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid;2-[4-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(2-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;2-[4-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;3-[3-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid;3-[3-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylthiophen-2-yl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid;2-[4-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(2-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;2-[4-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;3-[3-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid;3-[3-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylthiophen-2-yl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid is CN(C[C@H](O)CNC(C)(C)CCCc1ccccc1F)S(=O)(=O)c1cccc(-c2cccc(CCC(=O)O)c2)c1.Cc1cccc(CCCC(C)(C)NC[C@@H](O)CN(C)S(=O)(=O)c2cccc(-c3ccc(CC(=O)O)cc3)c2)c1.Cc1cccc(CCCC(C)(C)NC[C@@H](O)CN(C)S(=O)(=O)c2cccc(-c3cccc(CCC(=O)O)c3)c2)c1.Cc1ccccc1CCCC(C)(C)NC[C@@H](O)CN(C)S(=O)(=O)c1cccc(-c2ccc(CC(=O)O)cc2)c1.Cc1ccsc1CCCC(C)(C)NC[C@@H](O)CN(C)S(=O)(=O)c1cccc(-c2cccc(CCC(=O)O)c2)c1.
What is the InChIKey of 3-[3-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid;2-[4-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(2-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;2-[4-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;3-[3-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid;3-[3-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylthiophen-2-yl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid?
The InChIKey is MJCODXJWOVNUFS-LXRUXDLPSA-N. The full InChI is InChI=1S/C32H42N2O5S.C31H39FN2O5S.2C31H40N2O5S.C30H40N2O5S2/c1-24-9-5-10-25(19-24)12-8-18-32(2,3)33-22-29(35)23-34(4)40(38,39)30-15-7-14-28(21-30)27-13-6-11-26(20-27)16-17-31(36)37;1-31(2,18-8-13-24-10-4-5-15-29(24)32)33-21-27(35)22-34(3)40(38,39)28-14-7-12-26(20-28)25-11-6-9-23(19-25)16-17-30(36)37;1-23-8-5-9-24(18-23)10-7-17-31(2,3)32-21-28(34)22-33(4)39(37,38)29-12-6-11-27(20-29)26-15-13-25(14-16-26)19-30(35)36;1-23-9-5-6-10-25(23)12-8-18-31(2,3)32-21-28(34)22-33(4)39(37,38)29-13-7-11-27(20-29)26-16-14-24(15-17-26)19-30(35)36;1-22-15-17-38-28(22)12-7-16-30(2,3)31-20-26(33)21-32(4)39(36,37)27-11-6-10-25(19-27)24-9-5-8-23(18-24)13-14-29(34)35/h5-7,9-11,13-15,19-21,29,33,35H,8,12,16-18,22-23H2,1-4H3,(H,36,37);4-7,9-12,14-15,19-20,27,33,35H,8,13,16-18,21-22H2,1-3H3,(H,36,37);5-6,8-9,11-16,18,20,28,32,34H,7,10,17,19,21-22H2,1-4H3,(H,35,36);5-7,9-11,13-17,20,28,32,34H,8,12,18-19,21-22H2,1-4H3,(H,35,36);5-6,8-11,15,17-19,26,31,33H,7,12-14,16,20-21H2,1-4H3,(H,34,35)/t29-;27-;2*28-;26-/m11111/s1.
What are the key properties of 3-[3-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid;2-[4-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(2-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;2-[4-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;3-[3-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid;3-[3-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylthiophen-2-yl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid?
3-[3-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid;2-[4-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(2-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;2-[4-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;3-[3-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid;3-[3-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylthiophen-2-yl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid has a molecular weight of 2815.76 g/mol, XLogP of 24.37, 73 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid;2-[4-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(2-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;2-[4-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;3-[3-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid;3-[3-[3-[[(2R)-2-hydroxy-3-[[2-methyl-5-(3-methylthiophen-2-yl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 159581828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).