4-[[(2S,4S)-4-(4-carboxyphenoxy)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-4-fluoro-1-[2-[3-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-(5-methyl-2-propan-2-ylphenoxy)pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid

C209H206Cl2F2N18O41 — CID 158844985

IUPAC4-[[(2S,4S)-4-(4-carboxyphenoxy)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-4-fluoro-1-[2-[3-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-(5-methyl-2-propan-2-ylphenoxy)pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid
SMILESCOc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1Cl.COc1cc(CC(=O)N2C[C@@H](Oc3cc(C)ccc3C(C)C)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2C[C@@H](Oc3ccc(C(=O)O)cc3)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2C[C@@H](Oc3ccc4ccccc4c3)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2C[C@@H](Oc3ccc4ccccc4c3)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1Cl.Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1C
InChIInChI=1S/C39H37N3O7.C39H43N3O7.C38H34ClN3O7.C36H35N3O9.C29H30FN3O5.C28H27ClFN3O6/c1-25-7-3-6-10-34(25)40-39(46)41-35-18-11-26(19-36(35)47-2)20-37(43)42-23-33(49-32-17-12-27-8-4-5-9-29(27)21-32)22-30(42)24-48-31-15-13-28(14-16-31)38(44)45;1-24(2)32-16-10-25(3)18-35(32)49-31-21-29(23-48-30-14-12-28(13-15-30)38(44)45)42(22-31)37(43)20-27-11-17-34(36(19-27)47-5)41-39(46)40-33-9-7-6-8-26(33)4;1-47-35-18-24(10-17-34(35)41-38(46)40-33-9-5-4-8-32(33)39)19-36(43)42-22-31(49-30-16-11-25-6-2-3-7-27(25)20-30)21-28(42)23-48-29-14-12-26(13-15-29)37(44)45;1-22-5-3-4-6-30(22)37-36(45)38-31-16-7-23(17-32(31)46-2)18-33(40)39-20-29(48-28-14-10-25(11-15-28)35(43)44)19-26(39)21-47-27-12-8-24(9-13-27)34(41)42;1-18-5-3-4-6-25(18)31-29(37)32-26-12-7-20(13-19(26)2)14-27(34)33-16-22(30)15-23(33)17-38-24-10-8-21(9-11-24)28(35)36;1-38-25-12-17(6-11-24(25)32-28(37)31-23-5-3-2-4-22(23)29)13-26(34)33-15-19(30)14-20(33)16-39-21-9-7-18(8-10-21)27(35)36/h3-19,21,30,33H,20,22-24H2,1-2H3,(H,44,45)(H2,40,41,46);6-19,24,29,31H,20-23H2,1-5H3,(H,44,45)(H2,40,41,46);2-18,20,28,31H,19,21-23H2,1H3,(H,44,45)(H2,40,41,46);3-17,26,29H,18-21H2,1-2H3,(H,41,42)(H,43,44)(H2,37,38,45);3-13,22-23H,14-17H2,1-2H3,(H,35,36)(H2,31,32,37);2-12,19-20H,13-16H2,1H3,(H,35,36)(H2,31,32,37)/t30-,33-;29-,31-;28-,31-;26-,29-;22-,23-;19-,20-/m000000/s1
InChIKeyIYSCUHDDWOKMSM-DZUALUKWSA-N
MW3734.93 g/mol
LogP38.30
Rot. Bonds63

About 4-[[(2S,4S)-4-(4-carboxyphenoxy)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-4-fluoro-1-[2-[3-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-(5-methyl-2-propan-2-ylphenoxy)pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid

4-[[(2S,4S)-4-(4-carboxyphenoxy)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-4-fluoro-1-[2-[3-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-(5-methyl-2-propan-2-ylphenoxy)pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid (PubChem CID 158844985) has the molecular formula C209H206Cl2F2N18O41 and a molecular weight of 3734.93 g/mol. Its IUPAC name is 4-[[(2S,4S)-4-(4-carboxyphenoxy)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-4-fluoro-1-[2-[3-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-(5-methyl-2-propan-2-ylphenoxy)pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[(2S,4S)-4-(4-carboxyphenoxy)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-4-fluoro-1-[2-[3-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-(5-methyl-2-propan-2-ylphenoxy)pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid
PubChem CID158844985
Molecular FormulaC209H206Cl2F2N18O41
Molecular Weight3734.93 g/mol
Exact Mass3731.39
IUPAC Name4-[[(2S,4S)-4-(4-carboxyphenoxy)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-4-fluoro-1-[2-[3-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-(5-methyl-2-propan-2-ylphenoxy)pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid
SMILESCOc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1Cl.COc1cc(CC(=O)N2C[C@@H](Oc3cc(C)ccc3C(C)C)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2C[C@@H](Oc3ccc(C(=O)O)cc3)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2C[C@@H](Oc3ccc4ccccc4c3)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2C[C@@H](Oc3ccc4ccccc4c3)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1Cl.Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1C
InChIInChI=1S/C39H37N3O7.C39H43N3O7.C38H34ClN3O7.C36H35N3O9.C29H30FN3O5.C28H27ClFN3O6/c1-25-7-3-6-10-34(25)40-39(46)41-35-18-11-26(19-36(35)47-2)20-37(43)42-23-33(49-32-17-12-27-8-4-5-9-29(27)21-32)22-30(42)24-48-31-15-13-28(14-16-31)38(44)45;1-24(2)32-16-10-25(3)18-35(32)49-31-21-29(23-48-30-14-12-28(13-15-30)38(44)45)42(22-31)37(43)20-27-11-17-34(36(19-27)47-5)41-39(46)40-33-9-7-6-8-26(33)4;1-47-35-18-24(10-17-34(35)41-38(46)40-33-9-5-4-8-32(33)39)19-36(43)42-22-31(49-30-16-11-25-6-2-3-7-27(25)20-30)21-28(42)23-48-29-14-12-26(13-15-29)37(44)45;1-22-5-3-4-6-30(22)37-36(45)38-31-16-7-23(17-32(31)46-2)18-33(40)39-20-29(48-28-14-10-25(11-15-28)35(43)44)19-26(39)21-47-27-12-8-24(9-13-27)34(41)42;1-18-5-3-4-6-25(18)31-29(37)32-26-12-7-20(13-19(26)2)14-27(34)33-16-22(30)15-23(33)17-38-24-10-8-21(9-11-24)28(35)36;1-38-25-12-17(6-11-24(25)32-28(37)31-23-5-3-2-4-22(23)29)13-26(34)33-15-19(30)14-20(33)16-39-21-9-7-18(8-10-21)27(35)36/h3-19,21,30,33H,20,22-24H2,1-2H3,(H,44,45)(H2,40,41,46);6-19,24,29,31H,20-23H2,1-5H3,(H,44,45)(H2,40,41,46);2-18,20,28,31H,19,21-23H2,1H3,(H,44,45)(H2,40,41,46);3-17,26,29H,18-21H2,1-2H3,(H,41,42)(H,43,44)(H2,37,38,45);3-13,22-23H,14-17H2,1-2H3,(H,35,36)(H2,31,32,37);2-12,19-20H,13-16H2,1H3,(H,35,36)(H2,31,32,37)/t30-,33-;29-,31-;28-,31-;26-,29-;22-,23-;19-,20-/m000000/s1
InChIKeyIYSCUHDDWOKMSM-DZUALUKWSA-N
XLogP38.30
TPSA768.19 Ų
H-Bond Donors19
H-Bond Acceptors34
Rotatable Bonds63
Heavy Atoms272
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003734.93
LogP ≤ 538.30
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1034

Analyze 4-[[(2S,4S)-4-(4-carboxyphenoxy)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-4-fluoro-1-[2-[3-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-(5-methyl-2-propan-2-ylphenoxy)pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid with MolForge

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Related Compounds

4-[[(2S,5S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-methylpyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2,6-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2,6-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,5S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-5-methylpyrrolidin-2-yl]methoxy]benzoic acid
CID 159277020
4-[[(2S,4S)-4-fluoro-1-[2-[4-[(2-methylphenyl)carbamoylamino]-3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
CID 23647828
4-[[1-[2-[4-[1-(2-methylanilino)ethenylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid
CID 142036250
4-[[(2S,4S)-1-[2-[3-chloro-4-[(3-fluoro-2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid
CID 44587965
4-[[(2S,4R)-4-amino-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4,4-difluoropyrrolidin-2-yl]methoxy]benzoic acid;2-[1-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid;4-[[(2S,4S)-4-hydroxy-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
CID 157217605
4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
CID 23512003
2-[[4-fluoro-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]-3-methoxybenzoic acid
CID 142658213
4-[[3-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-thiazolidin-4-yl]methoxy]benzoic acid
CID 23512093
3-chloro-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
CID 20738095
methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate
CID 20737837
2-[1-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-(2,4-difluorophenoxy)pyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid
CID 20737905
4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidin-2-yl]methoxy]-3-nitrobenzoic acid
CID 69333477

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-4-(4-carboxyphenoxy)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-4-fluoro-1-[2-[3-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-(5-methyl-2-propan-2-ylphenoxy)pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[(2S,4S)-4-(4-carboxyphenoxy)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-4-fluoro-1-[2-[3-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-(5-methyl-2-propan-2-ylphenoxy)pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid (CID 158844985) is 4-[[(2S,4S)-4-(4-carboxyphenoxy)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-4-fluoro-1-[2-[3-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-(5-methyl-2-propan-2-ylphenoxy)pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[(2S,4S)-4-(4-carboxyphenoxy)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-4-fluoro-1-[2-[3-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-(5-methyl-2-propan-2-ylphenoxy)pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[(2S,4S)-4-(4-carboxyphenoxy)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-4-fluoro-1-[2-[3-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-(5-methyl-2-propan-2-ylphenoxy)pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid is COc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1Cl.COc1cc(CC(=O)N2C[C@@H](Oc3cc(C)ccc3C(C)C)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2C[C@@H](Oc3ccc(C(=O)O)cc3)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2C[C@@H](Oc3ccc4ccccc4c3)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2C[C@@H](Oc3ccc4ccccc4c3)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1Cl.Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1C.
What is the InChIKey of 4-[[(2S,4S)-4-(4-carboxyphenoxy)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-4-fluoro-1-[2-[3-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-(5-methyl-2-propan-2-ylphenoxy)pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid?
The InChIKey is IYSCUHDDWOKMSM-DZUALUKWSA-N. The full InChI is InChI=1S/C39H37N3O7.C39H43N3O7.C38H34ClN3O7.C36H35N3O9.C29H30FN3O5.C28H27ClFN3O6/c1-25-7-3-6-10-34(25)40-39(46)41-35-18-11-26(19-36(35)47-2)20-37(43)42-23-33(49-32-17-12-27-8-4-5-9-29(27)21-32)22-30(42)24-48-31-15-13-28(14-16-31)38(44)45;1-24(2)32-16-10-25(3)18-35(32)49-31-21-29(23-48-30-14-12-28(13-15-30)38(44)45)42(22-31)37(43)20-27-11-17-34(36(19-27)47-5)41-39(46)40-33-9-7-6-8-26(33)4;1-47-35-18-24(10-17-34(35)41-38(46)40-33-9-5-4-8-32(33)39)19-36(43)42-22-31(49-30-16-11-25-6-2-3-7-27(25)20-30)21-28(42)23-48-29-14-12-26(13-15-29)37(44)45;1-22-5-3-4-6-30(22)37-36(45)38-31-16-7-23(17-32(31)46-2)18-33(40)39-20-29(48-28-14-10-25(11-15-28)35(43)44)19-26(39)21-47-27-12-8-24(9-13-27)34(41)42;1-18-5-3-4-6-25(18)31-29(37)32-26-12-7-20(13-19(26)2)14-27(34)33-16-22(30)15-23(33)17-38-24-10-8-21(9-11-24)28(35)36;1-38-25-12-17(6-11-24(25)32-28(37)31-23-5-3-2-4-22(23)29)13-26(34)33-15-19(30)14-20(33)16-39-21-9-7-18(8-10-21)27(35)36/h3-19,21,30,33H,20,22-24H2,1-2H3,(H,44,45)(H2,40,41,46);6-19,24,29,31H,20-23H2,1-5H3,(H,44,45)(H2,40,41,46);2-18,20,28,31H,19,21-23H2,1H3,(H,44,45)(H2,40,41,46);3-17,26,29H,18-21H2,1-2H3,(H,41,42)(H,43,44)(H2,37,38,45);3-13,22-23H,14-17H2,1-2H3,(H,35,36)(H2,31,32,37);2-12,19-20H,13-16H2,1H3,(H,35,36)(H2,31,32,37)/t30-,33-;29-,31-;28-,31-;26-,29-;22-,23-;19-,20-/m000000/s1.
What are the key properties of 4-[[(2S,4S)-4-(4-carboxyphenoxy)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-4-fluoro-1-[2-[3-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-(5-methyl-2-propan-2-ylphenoxy)pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid?
4-[[(2S,4S)-4-(4-carboxyphenoxy)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-4-fluoro-1-[2-[3-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-(5-methyl-2-propan-2-ylphenoxy)pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid has a molecular weight of 3734.93 g/mol, XLogP of 38.30, 63 rotatable bonds, 19 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-4-(4-carboxyphenoxy)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-4-fluoro-1-[2-[3-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-(5-methyl-2-propan-2-ylphenoxy)pyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 158844985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).