bis(4-[(1S)-1-[carboxymethyl-[1-[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]-2-methylbenzoic acid);4-[(1S)-1-[carboxymethyl-[1-[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]benzoic acid;4-[(1S)-1-[carboxymethyl-[1-[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]-2-methylbenzoic acid;(1S)-1-[carboxymethyl-[3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[8-[(2-chlorophenyl)carbamoyl]-2-(methylcarbamoyl)pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[4-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidin-2-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C215H202ClF10N45O36 — CID 159062689

IUPACbis(4-[(1S)-1-[carboxymethyl-[1-[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]-2-methylbenzoic acid);4-[(1S)-1-[carboxymethyl-[1-[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]benzoic acid;4-[(1S)-1-[carboxymethyl-[1-[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]-2-methylbenzoic acid;(1S)-1-[carboxymethyl-[3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[8-[(2-chlorophenyl)carbamoyl]-2-(methylcarbamoyl)pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[4-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidin-2-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCNC(=O)c1cc(CN[C@H]2CCc3c2ccc(C(=O)O)c3C)n2ccc(C(=O)Nc3ccccc3Cl)c2n1.Cc1c(C(=O)O)ccc2c1CC[C@@H]2N(CC(=O)O)C(=O)c1cnc2c(C(=O)Nc3ccccc3)cnn2c1.Cc1c(C(=O)O)ccc2c1CC[C@@H]2NCc1cc(C(=O)NCc2ccc(F)c(F)c2)n2cncc2n1.Cc1c(C(=O)O)ccc2c1CC[C@@H]2NCc1cc(C(=O)NCc2ccc(F)c(F)c2)n2ncnc2n1.Cc1cc([C@H](C)N(CC(=O)O)C(C)c2cc(C(=O)NCc3ccc(F)c(F)c3)nc3ncnn23)ccc1C(=O)O.Cc1cc([C@H](C)N(CC(=O)O)C(C)c2cc(C(=O)NCc3ccc(F)c(F)c3)nc3ncnn23)ccc1C(=O)O.Cc1ccc(CNC(=O)c2cc(C(C)N(CC(=O)O)[C@@H](C)c3ccc(C(=O)O)c(C)c3)n3ncnc3n2)cc1F.Cc1ccc(CNC(=O)c2cc(C(C)N(CC(=O)O)[C@@H](C)c3ccc(C(=O)O)cc3)n3ncnc3n2)cc1F
InChIInChI=1S/C28H26ClN5O4.C28H29FN6O5.2C27H26F2N6O5.C27H27FN6O5.C27H23N5O6.C26H23F2N5O3.C25H22F2N6O3/c1-15-17-9-10-22(19(17)8-7-18(15)28(37)38)31-14-16-13-24(27(36)30-2)32-25-20(11-12-34(16)25)26(35)33-23-6-4-3-5-21(23)29;1-15-5-6-19(10-22(15)29)12-30-26(38)23-11-24(35-28(33-23)31-14-32-35)18(4)34(13-25(36)37)17(3)20-7-8-21(27(39)40)16(2)9-20;2*1-14-8-18(5-6-19(14)26(39)40)15(2)34(12-24(36)37)16(3)23-10-22(33-27-31-13-32-35(23)27)25(38)30-11-17-4-7-20(28)21(29)9-17;1-15-4-5-18(10-21(15)28)12-29-25(37)22-11-23(34-27(32-22)30-14-31-34)17(3)33(13-24(35)36)16(2)19-6-8-20(9-7-19)26(38)39;1-15-18-9-10-22(20(18)8-7-19(15)27(37)38)31(14-23(33)34)26(36)16-11-28-24-21(12-29-32(24)13-16)25(35)30-17-5-3-2-4-6-17;1-14-17-5-7-22(19(17)4-3-18(14)26(35)36)30-11-16-9-23(33-13-29-12-24(33)32-16)25(34)31-10-15-2-6-20(27)21(28)8-15;1-13-16-5-7-21(18(16)4-3-17(13)24(35)36)28-11-15-9-22(33-25(32-15)30-12-31-33)23(34)29-10-14-2-6-19(26)20(27)8-14/h3-8,11-13,22,31H,9-10,14H2,1-2H3,(H,30,36)(H,33,35)(H,37,38);5-11,14,17-18H,12-13H2,1-4H3,(H,30,38)(H,36,37)(H,39,40);2*4-10,13,15-16H,11-12H2,1-3H3,(H,30,38)(H,36,37)(H,39,40);4-11,14,16-17H,12-13H2,1-3H3,(H,29,37)(H,35,36)(H,38,39);2-8,11-13,22H,9-10,14H2,1H3,(H,30,35)(H,33,34)(H,37,38);2-4,6,8-9,12-13,22,30H,5,7,10-11H2,1H3,(H,31,34)(H,35,36);2-4,6,8-9,12,21,28H,5,7,10-11H2,1H3,(H,29,34)(H,35,36)/t22-;17-,18?;2*15-,16?;16-,17?;2*22-;21-/m00000000/s1
InChIKeyJYQZQYLADOKYKC-WZAWBVPESA-N
MW4217.69 g/mol
LogP28.65
Rot. Bonds68

About bis(4-[(1S)-1-[carboxymethyl-[1-[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]-2-methylbenzoic acid);4-[(1S)-1-[carboxymethyl-[1-[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]benzoic acid;4-[(1S)-1-[carboxymethyl-[1-[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]-2-methylbenzoic acid;(1S)-1-[carboxymethyl-[3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[8-[(2-chlorophenyl)carbamoyl]-2-(methylcarbamoyl)pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[4-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidin-2-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

bis(4-[(1S)-1-[carboxymethyl-[1-[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]-2-methylbenzoic acid);4-[(1S)-1-[carboxymethyl-[1-[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]benzoic acid;4-[(1S)-1-[carboxymethyl-[1-[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]-2-methylbenzoic acid;(1S)-1-[carboxymethyl-[3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[8-[(2-chlorophenyl)carbamoyl]-2-(methylcarbamoyl)pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[4-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidin-2-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 159062689) has the molecular formula C215H202ClF10N45O36 and a molecular weight of 4217.69 g/mol. Its IUPAC name is bis(4-[(1S)-1-[carboxymethyl-[1-[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]-2-methylbenzoic acid);4-[(1S)-1-[carboxymethyl-[1-[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]benzoic acid;4-[(1S)-1-[carboxymethyl-[1-[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]-2-methylbenzoic acid;(1S)-1-[carboxymethyl-[3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[8-[(2-chlorophenyl)carbamoyl]-2-(methylcarbamoyl)pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[4-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidin-2-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Namebis(4-[(1S)-1-[carboxymethyl-[1-[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]-2-methylbenzoic acid);4-[(1S)-1-[carboxymethyl-[1-[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]benzoic acid;4-[(1S)-1-[carboxymethyl-[1-[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]-2-methylbenzoic acid;(1S)-1-[carboxymethyl-[3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[8-[(2-chlorophenyl)carbamoyl]-2-(methylcarbamoyl)pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[4-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidin-2-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID159062689
Molecular FormulaC215H202ClF10N45O36
Molecular Weight4217.69 g/mol
Exact Mass4214.49
IUPAC Namebis(4-[(1S)-1-[carboxymethyl-[1-[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]-2-methylbenzoic acid);4-[(1S)-1-[carboxymethyl-[1-[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]benzoic acid;4-[(1S)-1-[carboxymethyl-[1-[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]-2-methylbenzoic acid;(1S)-1-[carboxymethyl-[3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[8-[(2-chlorophenyl)carbamoyl]-2-(methylcarbamoyl)pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[4-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidin-2-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCNC(=O)c1cc(CN[C@H]2CCc3c2ccc(C(=O)O)c3C)n2ccc(C(=O)Nc3ccccc3Cl)c2n1.Cc1c(C(=O)O)ccc2c1CC[C@@H]2N(CC(=O)O)C(=O)c1cnc2c(C(=O)Nc3ccccc3)cnn2c1.Cc1c(C(=O)O)ccc2c1CC[C@@H]2NCc1cc(C(=O)NCc2ccc(F)c(F)c2)n2cncc2n1.Cc1c(C(=O)O)ccc2c1CC[C@@H]2NCc1cc(C(=O)NCc2ccc(F)c(F)c2)n2ncnc2n1.Cc1cc([C@H](C)N(CC(=O)O)C(C)c2cc(C(=O)NCc3ccc(F)c(F)c3)nc3ncnn23)ccc1C(=O)O.Cc1cc([C@H](C)N(CC(=O)O)C(C)c2cc(C(=O)NCc3ccc(F)c(F)c3)nc3ncnn23)ccc1C(=O)O.Cc1ccc(CNC(=O)c2cc(C(C)N(CC(=O)O)[C@@H](C)c3ccc(C(=O)O)c(C)c3)n3ncnc3n2)cc1F.Cc1ccc(CNC(=O)c2cc(C(C)N(CC(=O)O)[C@@H](C)c3ccc(C(=O)O)cc3)n3ncnc3n2)cc1F
InChIInChI=1S/C28H26ClN5O4.C28H29FN6O5.2C27H26F2N6O5.C27H27FN6O5.C27H23N5O6.C26H23F2N5O3.C25H22F2N6O3/c1-15-17-9-10-22(19(17)8-7-18(15)28(37)38)31-14-16-13-24(27(36)30-2)32-25-20(11-12-34(16)25)26(35)33-23-6-4-3-5-21(23)29;1-15-5-6-19(10-22(15)29)12-30-26(38)23-11-24(35-28(33-23)31-14-32-35)18(4)34(13-25(36)37)17(3)20-7-8-21(27(39)40)16(2)9-20;2*1-14-8-18(5-6-19(14)26(39)40)15(2)34(12-24(36)37)16(3)23-10-22(33-27-31-13-32-35(23)27)25(38)30-11-17-4-7-20(28)21(29)9-17;1-15-4-5-18(10-21(15)28)12-29-25(37)22-11-23(34-27(32-22)30-14-31-34)17(3)33(13-24(35)36)16(2)19-6-8-20(9-7-19)26(38)39;1-15-18-9-10-22(20(18)8-7-19(15)27(37)38)31(14-23(33)34)26(36)16-11-28-24-21(12-29-32(24)13-16)25(35)30-17-5-3-2-4-6-17;1-14-17-5-7-22(19(17)4-3-18(14)26(35)36)30-11-16-9-23(33-13-29-12-24(33)32-16)25(34)31-10-15-2-6-20(27)21(28)8-15;1-13-16-5-7-21(18(16)4-3-17(13)24(35)36)28-11-15-9-22(33-25(32-15)30-12-31-33)23(34)29-10-14-2-6-19(26)20(27)8-14/h3-8,11-13,22,31H,9-10,14H2,1-2H3,(H,30,36)(H,33,35)(H,37,38);5-11,14,17-18H,12-13H2,1-4H3,(H,30,38)(H,36,37)(H,39,40);2*4-10,13,15-16H,11-12H2,1-3H3,(H,30,38)(H,36,37)(H,39,40);4-11,14,16-17H,12-13H2,1-3H3,(H,29,37)(H,35,36)(H,38,39);2-8,11-13,22H,9-10,14H2,1H3,(H,30,35)(H,33,34)(H,37,38);2-4,6,8-9,12-13,22,30H,5,7,10-11H2,1H3,(H,31,34)(H,35,36);2-4,6,8-9,12,21,28H,5,7,10-11H2,1H3,(H,29,34)(H,35,36)/t22-;17-,18?;2*15-,16?;16-,17?;2*22-;21-/m00000000/s1
InChIKeyJYQZQYLADOKYKC-WZAWBVPESA-N
XLogP28.65
TPSA1109.24 Ų
H-Bond Donors25
H-Bond Acceptors58
Rotatable Bonds68
Heavy Atoms307
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004217.69
LogP ≤ 528.65
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1058

Analyze bis(4-[(1S)-1-[carboxymethyl-[1-[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]-2-methylbenzoic acid);4-[(1S)-1-[carboxymethyl-[1-[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]benzoic acid;4-[(1S)-1-[carboxymethyl-[1-[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]-2-methylbenzoic acid;(1S)-1-[carboxymethyl-[3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[8-[(2-chlorophenyl)carbamoyl]-2-(methylcarbamoyl)pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[4-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidin-2-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(4-[(1S)-1-[carboxymethyl-[1-[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]-2-methylbenzoic acid);4-[(1S)-1-[carboxymethyl-[1-[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]benzoic acid;4-[(1S)-1-[carboxymethyl-[1-[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]-2-methylbenzoic acid;(1S)-1-[carboxymethyl-[3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[8-[(2-chlorophenyl)carbamoyl]-2-(methylcarbamoyl)pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[4-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidin-2-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of bis(4-[(1S)-1-[carboxymethyl-[1-[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]-2-methylbenzoic acid);4-[(1S)-1-[carboxymethyl-[1-[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]benzoic acid;4-[(1S)-1-[carboxymethyl-[1-[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]-2-methylbenzoic acid;(1S)-1-[carboxymethyl-[3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[8-[(2-chlorophenyl)carbamoyl]-2-(methylcarbamoyl)pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[4-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidin-2-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 159062689) is bis(4-[(1S)-1-[carboxymethyl-[1-[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]-2-methylbenzoic acid);4-[(1S)-1-[carboxymethyl-[1-[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]benzoic acid;4-[(1S)-1-[carboxymethyl-[1-[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]-2-methylbenzoic acid;(1S)-1-[carboxymethyl-[3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[8-[(2-chlorophenyl)carbamoyl]-2-(methylcarbamoyl)pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[4-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidin-2-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for bis(4-[(1S)-1-[carboxymethyl-[1-[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]-2-methylbenzoic acid);4-[(1S)-1-[carboxymethyl-[1-[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]benzoic acid;4-[(1S)-1-[carboxymethyl-[1-[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]-2-methylbenzoic acid;(1S)-1-[carboxymethyl-[3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[8-[(2-chlorophenyl)carbamoyl]-2-(methylcarbamoyl)pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[4-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidin-2-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for bis(4-[(1S)-1-[carboxymethyl-[1-[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]-2-methylbenzoic acid);4-[(1S)-1-[carboxymethyl-[1-[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]benzoic acid;4-[(1S)-1-[carboxymethyl-[1-[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]-2-methylbenzoic acid;(1S)-1-[carboxymethyl-[3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[8-[(2-chlorophenyl)carbamoyl]-2-(methylcarbamoyl)pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[4-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidin-2-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is CNC(=O)c1cc(CN[C@H]2CCc3c2ccc(C(=O)O)c3C)n2ccc(C(=O)Nc3ccccc3Cl)c2n1.Cc1c(C(=O)O)ccc2c1CC[C@@H]2N(CC(=O)O)C(=O)c1cnc2c(C(=O)Nc3ccccc3)cnn2c1.Cc1c(C(=O)O)ccc2c1CC[C@@H]2NCc1cc(C(=O)NCc2ccc(F)c(F)c2)n2cncc2n1.Cc1c(C(=O)O)ccc2c1CC[C@@H]2NCc1cc(C(=O)NCc2ccc(F)c(F)c2)n2ncnc2n1.Cc1cc([C@H](C)N(CC(=O)O)C(C)c2cc(C(=O)NCc3ccc(F)c(F)c3)nc3ncnn23)ccc1C(=O)O.Cc1cc([C@H](C)N(CC(=O)O)C(C)c2cc(C(=O)NCc3ccc(F)c(F)c3)nc3ncnn23)ccc1C(=O)O.Cc1ccc(CNC(=O)c2cc(C(C)N(CC(=O)O)[C@@H](C)c3ccc(C(=O)O)c(C)c3)n3ncnc3n2)cc1F.Cc1ccc(CNC(=O)c2cc(C(C)N(CC(=O)O)[C@@H](C)c3ccc(C(=O)O)cc3)n3ncnc3n2)cc1F.
What is the InChIKey of bis(4-[(1S)-1-[carboxymethyl-[1-[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]-2-methylbenzoic acid);4-[(1S)-1-[carboxymethyl-[1-[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]benzoic acid;4-[(1S)-1-[carboxymethyl-[1-[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]-2-methylbenzoic acid;(1S)-1-[carboxymethyl-[3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[8-[(2-chlorophenyl)carbamoyl]-2-(methylcarbamoyl)pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[4-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidin-2-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is JYQZQYLADOKYKC-WZAWBVPESA-N. The full InChI is InChI=1S/C28H26ClN5O4.C28H29FN6O5.2C27H26F2N6O5.C27H27FN6O5.C27H23N5O6.C26H23F2N5O3.C25H22F2N6O3/c1-15-17-9-10-22(19(17)8-7-18(15)28(37)38)31-14-16-13-24(27(36)30-2)32-25-20(11-12-34(16)25)26(35)33-23-6-4-3-5-21(23)29;1-15-5-6-19(10-22(15)29)12-30-26(38)23-11-24(35-28(33-23)31-14-32-35)18(4)34(13-25(36)37)17(3)20-7-8-21(27(39)40)16(2)9-20;2*1-14-8-18(5-6-19(14)26(39)40)15(2)34(12-24(36)37)16(3)23-10-22(33-27-31-13-32-35(23)27)25(38)30-11-17-4-7-20(28)21(29)9-17;1-15-4-5-18(10-21(15)28)12-29-25(37)22-11-23(34-27(32-22)30-14-31-34)17(3)33(13-24(35)36)16(2)19-6-8-20(9-7-19)26(38)39;1-15-18-9-10-22(20(18)8-7-19(15)27(37)38)31(14-23(33)34)26(36)16-11-28-24-21(12-29-32(24)13-16)25(35)30-17-5-3-2-4-6-17;1-14-17-5-7-22(19(17)4-3-18(14)26(35)36)30-11-16-9-23(33-13-29-12-24(33)32-16)25(34)31-10-15-2-6-20(27)21(28)8-15;1-13-16-5-7-21(18(16)4-3-17(13)24(35)36)28-11-15-9-22(33-25(32-15)30-12-31-33)23(34)29-10-14-2-6-19(26)20(27)8-14/h3-8,11-13,22,31H,9-10,14H2,1-2H3,(H,30,36)(H,33,35)(H,37,38);5-11,14,17-18H,12-13H2,1-4H3,(H,30,38)(H,36,37)(H,39,40);2*4-10,13,15-16H,11-12H2,1-3H3,(H,30,38)(H,36,37)(H,39,40);4-11,14,16-17H,12-13H2,1-3H3,(H,29,37)(H,35,36)(H,38,39);2-8,11-13,22H,9-10,14H2,1H3,(H,30,35)(H,33,34)(H,37,38);2-4,6,8-9,12-13,22,30H,5,7,10-11H2,1H3,(H,31,34)(H,35,36);2-4,6,8-9,12,21,28H,5,7,10-11H2,1H3,(H,29,34)(H,35,36)/t22-;17-,18?;2*15-,16?;16-,17?;2*22-;21-/m00000000/s1.
What are the key properties of bis(4-[(1S)-1-[carboxymethyl-[1-[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]-2-methylbenzoic acid);4-[(1S)-1-[carboxymethyl-[1-[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]benzoic acid;4-[(1S)-1-[carboxymethyl-[1-[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]-2-methylbenzoic acid;(1S)-1-[carboxymethyl-[3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[8-[(2-chlorophenyl)carbamoyl]-2-(methylcarbamoyl)pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[4-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidin-2-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
bis(4-[(1S)-1-[carboxymethyl-[1-[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]-2-methylbenzoic acid);4-[(1S)-1-[carboxymethyl-[1-[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]benzoic acid;4-[(1S)-1-[carboxymethyl-[1-[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]-2-methylbenzoic acid;(1S)-1-[carboxymethyl-[3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[8-[(2-chlorophenyl)carbamoyl]-2-(methylcarbamoyl)pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[4-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidin-2-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 4217.69 g/mol, XLogP of 28.65, 68 rotatable bonds, 25 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[(1S)-1-[carboxymethyl-[1-[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]-2-methylbenzoic acid);4-[(1S)-1-[carboxymethyl-[1-[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]benzoic acid;4-[(1S)-1-[carboxymethyl-[1-[5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]ethyl]amino]ethyl]-2-methylbenzoic acid;(1S)-1-[carboxymethyl-[3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[8-[(2-chlorophenyl)carbamoyl]-2-(methylcarbamoyl)pyrrolo[1,2-a]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[4-[(3,4-difluorophenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidin-2-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 159062689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).