3-chloro-4-[(2S)-2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid;3-(dimethylamino)-4-[2-[[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-methylamino]ethoxy]benzoic acid;3-(dimethylamino)-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]ethoxy]benzoic acid;3-(dimethylamino)-4-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid;4-[(2S)-2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid;4-[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl]benzoic acid;4-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid;4-[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid

C219H239ClFN27O44 — CID 157333608

IUPAC3-chloro-4-[(2S)-2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid;3-(dimethylamino)-4-[2-[[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-methylamino]ethoxy]benzoic acid;3-(dimethylamino)-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]ethoxy]benzoic acid;3-(dimethylamino)-4-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid;4-[(2S)-2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid;4-[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl]benzoic acid;4-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid;4-[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid
SMILESCOc1cc(CC(=O)N(C)CCCc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N(C)CCOc2ccc(C(=O)O)cc2N(C)C)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N(C)CCOc2ccc(C(=O)O)cc2N(C)C)ccc1NC(=O)Nc1ccccc1F.COc1cc(CC(=O)N[C@@H](C)COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N[C@@H](C)COc2ccc(C(=O)O)cc2Cl)ccc1NC(=O)Nc1ccccc1C.Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N(C)CCOc2ccc(C(=O)O)cc2)cc1.Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N(C)CCOc2ccc(C(=O)O)cc2N(C)C)cc1.Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](C)COc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C29H34N4O6.C28H31FN4O6.C28H32N4O5.C28H31N3O5.C27H28ClN3O6.C27H29N3O6.2C26H27N3O5/c1-19-8-6-7-9-22(19)30-29(37)31-23-12-10-20(16-26(23)38-5)17-27(34)33(4)14-15-39-25-13-11-21(28(35)36)18-24(25)32(2)3;1-32(2)23-17-19(27(35)36)10-12-24(23)39-14-13-33(3)26(34)16-18-9-11-22(25(15-18)38-4)31-28(37)30-21-8-6-5-7-20(21)29;1-19-7-5-6-8-23(19)30-28(36)29-22-12-9-20(10-13-22)17-26(33)32(4)15-16-37-25-14-11-21(27(34)35)18-24(25)31(2)3;1-19-7-4-5-9-23(19)29-28(35)30-24-15-12-21(17-25(24)36-3)18-26(32)31(2)16-6-8-20-10-13-22(14-11-20)27(33)34;1-16-6-4-5-7-21(16)30-27(35)31-22-10-8-18(12-24(22)36-3)13-25(32)29-17(2)15-37-23-11-9-19(26(33)34)14-20(23)28;1-17-6-4-5-7-22(17)29-27(34)30-23-13-8-19(14-24(23)35-3)15-25(31)28-18(2)16-36-21-11-9-20(10-12-21)26(32)33;1-17-5-3-4-6-23(17)29-26(33)28-21-11-7-19(8-12-21)15-24(30)27-18(2)16-34-22-13-9-20(10-14-22)25(31)32;1-18-5-3-4-6-23(18)28-26(33)27-21-11-7-19(8-12-21)17-24(30)29(2)15-16-34-22-13-9-20(10-14-22)25(31)32/h6-13,16,18H,14-15,17H2,1-5H3,(H,35,36)(H2,30,31,37);5-12,15,17H,13-14,16H2,1-4H3,(H,35,36)(H2,30,31,37);5-14,18H,15-17H2,1-4H3,(H,34,35)(H2,29,30,36);4-5,7,9-15,17H,6,8,16,18H2,1-3H3,(H,33,34)(H2,29,30,35);4-12,14,17H,13,15H2,1-3H3,(H,29,32)(H,33,34)(H2,30,31,35);4-14,18H,15-16H2,1-3H3,(H,28,31)(H,32,33)(H2,29,30,34);3-14,18H,15-16H2,1-2H3,(H,27,30)(H,31,32)(H2,28,29,33);3-14H,15-17H2,1-2H3,(H,31,32)(H2,27,28,33)/t;;;;17-;2*18-;/m....000./s1
InChIKeyBFOQFKRQVSPMOU-LGAZLTJDSA-N
MW4007.92 g/mol
LogP36.75
Rot. Bonds80

About 3-chloro-4-[(2S)-2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid;3-(dimethylamino)-4-[2-[[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-methylamino]ethoxy]benzoic acid;3-(dimethylamino)-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]ethoxy]benzoic acid;3-(dimethylamino)-4-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid;4-[(2S)-2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid;4-[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl]benzoic acid;4-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid;4-[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid

3-chloro-4-[(2S)-2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid;3-(dimethylamino)-4-[2-[[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-methylamino]ethoxy]benzoic acid;3-(dimethylamino)-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]ethoxy]benzoic acid;3-(dimethylamino)-4-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid;4-[(2S)-2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid;4-[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl]benzoic acid;4-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid;4-[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid (PubChem CID 157333608) has the molecular formula C219H239ClFN27O44 and a molecular weight of 4007.92 g/mol. Its IUPAC name is 3-chloro-4-[(2S)-2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid;3-(dimethylamino)-4-[2-[[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-methylamino]ethoxy]benzoic acid;3-(dimethylamino)-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]ethoxy]benzoic acid;3-(dimethylamino)-4-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid;4-[(2S)-2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid;4-[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl]benzoic acid;4-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid;4-[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(2S)-2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid;3-(dimethylamino)-4-[2-[[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-methylamino]ethoxy]benzoic acid;3-(dimethylamino)-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]ethoxy]benzoic acid;3-(dimethylamino)-4-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid;4-[(2S)-2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid;4-[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl]benzoic acid;4-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid;4-[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid
PubChem CID157333608
Molecular FormulaC219H239ClFN27O44
Molecular Weight4007.92 g/mol
Exact Mass4004.70
IUPAC Name3-chloro-4-[(2S)-2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid;3-(dimethylamino)-4-[2-[[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-methylamino]ethoxy]benzoic acid;3-(dimethylamino)-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]ethoxy]benzoic acid;3-(dimethylamino)-4-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid;4-[(2S)-2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid;4-[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl]benzoic acid;4-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid;4-[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid
SMILESCOc1cc(CC(=O)N(C)CCCc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N(C)CCOc2ccc(C(=O)O)cc2N(C)C)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N(C)CCOc2ccc(C(=O)O)cc2N(C)C)ccc1NC(=O)Nc1ccccc1F.COc1cc(CC(=O)N[C@@H](C)COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N[C@@H](C)COc2ccc(C(=O)O)cc2Cl)ccc1NC(=O)Nc1ccccc1C.Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N(C)CCOc2ccc(C(=O)O)cc2)cc1.Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N(C)CCOc2ccc(C(=O)O)cc2N(C)C)cc1.Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](C)COc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C29H34N4O6.C28H31FN4O6.C28H32N4O5.C28H31N3O5.C27H28ClN3O6.C27H29N3O6.2C26H27N3O5/c1-19-8-6-7-9-22(19)30-29(37)31-23-12-10-20(16-26(23)38-5)17-27(34)33(4)14-15-39-25-13-11-21(28(35)36)18-24(25)32(2)3;1-32(2)23-17-19(27(35)36)10-12-24(23)39-14-13-33(3)26(34)16-18-9-11-22(25(15-18)38-4)31-28(37)30-21-8-6-5-7-20(21)29;1-19-7-5-6-8-23(19)30-28(36)29-22-12-9-20(10-13-22)17-26(33)32(4)15-16-37-25-14-11-21(27(34)35)18-24(25)31(2)3;1-19-7-4-5-9-23(19)29-28(35)30-24-15-12-21(17-25(24)36-3)18-26(32)31(2)16-6-8-20-10-13-22(14-11-20)27(33)34;1-16-6-4-5-7-21(16)30-27(35)31-22-10-8-18(12-24(22)36-3)13-25(32)29-17(2)15-37-23-11-9-19(26(33)34)14-20(23)28;1-17-6-4-5-7-22(17)29-27(34)30-23-13-8-19(14-24(23)35-3)15-25(31)28-18(2)16-36-21-11-9-20(10-12-21)26(32)33;1-17-5-3-4-6-23(17)29-26(33)28-21-11-7-19(8-12-21)15-24(30)27-18(2)16-34-22-13-9-20(10-14-22)25(31)32;1-18-5-3-4-6-23(18)28-26(33)27-21-11-7-19(8-12-21)17-24(30)29(2)15-16-34-22-13-9-20(10-14-22)25(31)32/h6-13,16,18H,14-15,17H2,1-5H3,(H,35,36)(H2,30,31,37);5-12,15,17H,13-14,16H2,1-4H3,(H,35,36)(H2,30,31,37);5-14,18H,15-17H2,1-4H3,(H,34,35)(H2,29,30,36);4-5,7,9-15,17H,6,8,16,18H2,1-3H3,(H,33,34)(H2,29,30,35);4-12,14,17H,13,15H2,1-3H3,(H,29,32)(H,33,34)(H2,30,31,35);4-14,18H,15-16H2,1-3H3,(H,28,31)(H,32,33)(H2,29,30,34);3-14,18H,15-16H2,1-2H3,(H,27,30)(H,31,32)(H2,28,29,33);3-14H,15-17H2,1-2H3,(H,31,32)(H2,27,28,33)/t;;;;17-;2*18-;/m....000./s1
InChIKeyBFOQFKRQVSPMOU-LGAZLTJDSA-N
XLogP36.75
TPSA936.77 Ų
H-Bond Donors27
H-Bond Acceptors39
Rotatable Bonds80
Heavy Atoms292
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004007.92
LogP ≤ 536.75
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1039

Analyze 3-chloro-4-[(2S)-2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid;3-(dimethylamino)-4-[2-[[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-methylamino]ethoxy]benzoic acid;3-(dimethylamino)-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]ethoxy]benzoic acid;3-(dimethylamino)-4-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid;4-[(2S)-2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid;4-[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl]benzoic acid;4-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid;4-[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid with MolForge

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Related Compounds

3-methoxy-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid
CID 23511700
4-[2-[cyclohexyl-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid
CID 20738315
3-chloro-4-[1-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]benzoic acid
CID 23512394
2-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl-methylcarbamoyl]amino]butanedioic acid
CID 57213491
3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid
CID 23512378
3-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl-methylcarbamoyl]-methylamino]-2-methylpropanoic acid
CID 70089160
3-methoxy-4-[2-[[2-[3-methoxy-2-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid
CID 71207300
methanamine;3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid
CID 23512377
4-[2-[[4-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]-3-oxobutan-2-yl]amino]ethoxy]-3-methoxybenzoic acid
CID 69332393
4-[2-[[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-(2-morpholin-4-ylethyl)amino]ethoxy]benzoic acid
CID 20738273
4-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]benzoic acid
CID 10280127
3-chloro-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
CID 20738095

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2S)-2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid;3-(dimethylamino)-4-[2-[[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-methylamino]ethoxy]benzoic acid;3-(dimethylamino)-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]ethoxy]benzoic acid;3-(dimethylamino)-4-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid;4-[(2S)-2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid;4-[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl]benzoic acid;4-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid;4-[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid?
The IUPAC name of 3-chloro-4-[(2S)-2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid;3-(dimethylamino)-4-[2-[[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-methylamino]ethoxy]benzoic acid;3-(dimethylamino)-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]ethoxy]benzoic acid;3-(dimethylamino)-4-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid;4-[(2S)-2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid;4-[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl]benzoic acid;4-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid;4-[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid (CID 157333608) is 3-chloro-4-[(2S)-2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid;3-(dimethylamino)-4-[2-[[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-methylamino]ethoxy]benzoic acid;3-(dimethylamino)-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]ethoxy]benzoic acid;3-(dimethylamino)-4-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid;4-[(2S)-2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid;4-[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl]benzoic acid;4-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid;4-[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(2S)-2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid;3-(dimethylamino)-4-[2-[[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-methylamino]ethoxy]benzoic acid;3-(dimethylamino)-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]ethoxy]benzoic acid;3-(dimethylamino)-4-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid;4-[(2S)-2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid;4-[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl]benzoic acid;4-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid;4-[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid?
The canonical SMILES for 3-chloro-4-[(2S)-2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid;3-(dimethylamino)-4-[2-[[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-methylamino]ethoxy]benzoic acid;3-(dimethylamino)-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]ethoxy]benzoic acid;3-(dimethylamino)-4-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid;4-[(2S)-2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid;4-[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl]benzoic acid;4-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid;4-[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid is COc1cc(CC(=O)N(C)CCCc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N(C)CCOc2ccc(C(=O)O)cc2N(C)C)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N(C)CCOc2ccc(C(=O)O)cc2N(C)C)ccc1NC(=O)Nc1ccccc1F.COc1cc(CC(=O)N[C@@H](C)COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N[C@@H](C)COc2ccc(C(=O)O)cc2Cl)ccc1NC(=O)Nc1ccccc1C.Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N(C)CCOc2ccc(C(=O)O)cc2)cc1.Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N(C)CCOc2ccc(C(=O)O)cc2N(C)C)cc1.Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](C)COc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 3-chloro-4-[(2S)-2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid;3-(dimethylamino)-4-[2-[[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-methylamino]ethoxy]benzoic acid;3-(dimethylamino)-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]ethoxy]benzoic acid;3-(dimethylamino)-4-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid;4-[(2S)-2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid;4-[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl]benzoic acid;4-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid;4-[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid?
The InChIKey is BFOQFKRQVSPMOU-LGAZLTJDSA-N. The full InChI is InChI=1S/C29H34N4O6.C28H31FN4O6.C28H32N4O5.C28H31N3O5.C27H28ClN3O6.C27H29N3O6.2C26H27N3O5/c1-19-8-6-7-9-22(19)30-29(37)31-23-12-10-20(16-26(23)38-5)17-27(34)33(4)14-15-39-25-13-11-21(28(35)36)18-24(25)32(2)3;1-32(2)23-17-19(27(35)36)10-12-24(23)39-14-13-33(3)26(34)16-18-9-11-22(25(15-18)38-4)31-28(37)30-21-8-6-5-7-20(21)29;1-19-7-5-6-8-23(19)30-28(36)29-22-12-9-20(10-13-22)17-26(33)32(4)15-16-37-25-14-11-21(27(34)35)18-24(25)31(2)3;1-19-7-4-5-9-23(19)29-28(35)30-24-15-12-21(17-25(24)36-3)18-26(32)31(2)16-6-8-20-10-13-22(14-11-20)27(33)34;1-16-6-4-5-7-21(16)30-27(35)31-22-10-8-18(12-24(22)36-3)13-25(32)29-17(2)15-37-23-11-9-19(26(33)34)14-20(23)28;1-17-6-4-5-7-22(17)29-27(34)30-23-13-8-19(14-24(23)35-3)15-25(31)28-18(2)16-36-21-11-9-20(10-12-21)26(32)33;1-17-5-3-4-6-23(17)29-26(33)28-21-11-7-19(8-12-21)15-24(30)27-18(2)16-34-22-13-9-20(10-14-22)25(31)32;1-18-5-3-4-6-23(18)28-26(33)27-21-11-7-19(8-12-21)17-24(30)29(2)15-16-34-22-13-9-20(10-14-22)25(31)32/h6-13,16,18H,14-15,17H2,1-5H3,(H,35,36)(H2,30,31,37);5-12,15,17H,13-14,16H2,1-4H3,(H,35,36)(H2,30,31,37);5-14,18H,15-17H2,1-4H3,(H,34,35)(H2,29,30,36);4-5,7,9-15,17H,6,8,16,18H2,1-3H3,(H,33,34)(H2,29,30,35);4-12,14,17H,13,15H2,1-3H3,(H,29,32)(H,33,34)(H2,30,31,35);4-14,18H,15-16H2,1-3H3,(H,28,31)(H,32,33)(H2,29,30,34);3-14,18H,15-16H2,1-2H3,(H,27,30)(H,31,32)(H2,28,29,33);3-14H,15-17H2,1-2H3,(H,31,32)(H2,27,28,33)/t;;;;17-;2*18-;/m....000./s1.
What are the key properties of 3-chloro-4-[(2S)-2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid;3-(dimethylamino)-4-[2-[[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-methylamino]ethoxy]benzoic acid;3-(dimethylamino)-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]ethoxy]benzoic acid;3-(dimethylamino)-4-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid;4-[(2S)-2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid;4-[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl]benzoic acid;4-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid;4-[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid?
3-chloro-4-[(2S)-2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid;3-(dimethylamino)-4-[2-[[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-methylamino]ethoxy]benzoic acid;3-(dimethylamino)-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]ethoxy]benzoic acid;3-(dimethylamino)-4-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid;4-[(2S)-2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid;4-[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl]benzoic acid;4-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid;4-[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid has a molecular weight of 4007.92 g/mol, XLogP of 36.75, 80 rotatable bonds, 27 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2S)-2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid;3-(dimethylamino)-4-[2-[[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-methylamino]ethoxy]benzoic acid;3-(dimethylamino)-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]ethoxy]benzoic acid;3-(dimethylamino)-4-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid;4-[(2S)-2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid;4-[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl]benzoic acid;4-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid;4-[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid is sourced from PubChem (CID 157333608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).