(2S)-3-[3-(1-acetamidoethyl)phenyl]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[4-(1-benzofuran-6-carbonyl)-2,6-dichlorobenzoyl]amino]-3-(5-methyl-4-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-hydroxypiperidin-1-yl]methylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-(propylamino)methylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid;(2S)-2-[[4-[3-(1-benzofuran-6-yl)-3-oxopropyl]-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-3-[[[bis(2-hydroxyethyl)amino]-(cyanoamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[1-(cyanoamino)-4-fluorobutylidene]amino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

C277H258Cl21FN38O62S3 — CID 157331396

IUPAC(2S)-3-[3-(1-acetamidoethyl)phenyl]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[4-(1-benzofuran-6-carbonyl)-2,6-dichlorobenzoyl]amino]-3-(5-methyl-4-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-hydroxypiperidin-1-yl]methylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-(propylamino)methylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid;(2S)-2-[[4-[3-(1-benzofuran-6-yl)-3-oxopropyl]-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-3-[[[bis(2-hydroxyethyl)amino]-(cyanoamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[1-(cyanoamino)-4-fluorobutylidene]amino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
SMILESCC(=O)NC(C)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1.CCCN/C(=N/C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccc3o1)C2)C(=O)O)NC#N.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc(CCC(=O)c3ccc4ccoc4c3)cc2Cl)C(=O)O)c1.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)c1.C[C@H](O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4ccccc4o2)C3)C(=O)O)c1.Cc1oc(C[C@H](NC(=O)c2c(Cl)cc(C(=O)c3ccc4ccoc4c3)cc2Cl)C(=O)O)cc1S(C)(=O)=O.N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc(CCC(O)c2cccc(O)c2)cc1Cl)C(=O)O)N(CCO)CCO.N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3cccnc3o1)C2)C(=O)O)N1CC[C@H](O)C1.N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)O)N1CCC[C@@H](O)C1.N#CN/C(CCCF)=N/C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(CCC(O)c1cccc(O)c1)C2)C(=O)O
InChIInChI=1S/C32H29Cl2N3O6.C30H26Cl2N2O6.C29H28Cl2N6O6.C28H23Cl2NO7S.C27H23Cl3N2O6S.C27H30Cl2FN5O5.C27H25Cl2N7O6.C27H26Cl2N6O5.C25H29Cl2N5O7.C25H19Cl2NO8S/c1-17(35-18(2)38)21-5-3-4-19(12-21)13-26(32(41)42)36-30(39)28-25(33)14-23-16-37(10-8-24(23)29(28)34)31(40)22-7-6-20-9-11-43-27(20)15-22;1-16(35)18-7-4-5-17(11-18)12-23(30(38)39)33-28(36)26-22(31)13-20-15-34(10-9-21(20)27(26)32)29(37)25-14-19-6-2-3-8-24(19)40-25;30-21-10-18-13-36(27(40)17-4-3-16-6-9-43-23(16)11-17)8-5-20(18)25(31)24(21)26(39)35-22(28(41)42)12-33-29(34-15-32)37-7-1-2-19(38)14-37;1-39(36,37)20-4-2-3-16(11-20)14-23(28(34)35)31-27(33)26-21(29)12-17(13-22(26)30)5-8-24(32)19-7-6-18-9-10-38-25(18)15-19;1-39(37,38)19-4-2-3-15(11-19)12-22(27(35)36)31-25(33)23-21(29)13-17-14-32(10-9-20(17)24(23)30)26(34)16-5-7-18(28)8-6-16;28-20-12-17-14-35(10-7-22(37)16-3-1-4-18(36)11-16)9-6-19(17)25(29)24(20)26(38)34-21(27(39)40)13-32-23(33-15-31)5-2-8-30;28-18-8-15-11-35(25(39)20-9-14-2-1-5-31-24(14)42-20)7-4-17(15)22(29)21(18)23(38)34-19(26(40)41)10-32-27(33-13-30)36-6-3-16(37)12-36;1-2-8-31-27(33-14-30)32-12-19(26(38)39)34-24(36)22-18(28)10-16-13-35(9-7-17(16)23(22)29)25(37)21-11-15-5-3-4-6-20(15)40-21;26-18-10-15(4-5-21(36)16-2-1-3-17(35)12-16)11-19(27)22(18)23(37)31-20(24(38)39)13-29-25(30-14-28)32(6-8-33)7-9-34;1-12-21(37(2,33)34)11-16(36-12)10-19(25(31)32)28-24(30)22-17(26)7-15(8-18(22)27)23(29)14-4-3-13-5-6-35-20(13)9-14/h3-7,9,11-12,14-15,17,26H,8,10,13,16H2,1-2H3,(H,35,38)(H,36,39)(H,41,42);2-8,11,13-14,16,23,35H,9-10,12,15H2,1H3,(H,33,36)(H,38,39);3-4,6,9-11,19,22,38H,1-2,5,7-8,12-14H2,(H,33,34)(H,35,39)(H,41,42);2-4,6-7,9-13,15,23H,5,8,14H2,1H3,(H,31,33)(H,34,35);2-8,11,13,22H,9-10,12,14H2,1H3,(H,31,33)(H,35,36);1,3-4,11-12,21-22,36-37H,2,5-10,13-14H2,(H,32,33)(H,34,38)(H,39,40);1-2,5,8-9,16,19,37H,3-4,6-7,10-12H2,(H,32,33)(H,34,38)(H,40,41);3-6,10-11,19H,2,7-9,12-13H2,1H3,(H,34,36)(H,38,39)(H2,31,32,33);1-3,10-12,20-21,33-36H,4-9,13H2,(H,29,30)(H,31,37)(H,38,39);3-9,11,19H,10H2,1-2H3,(H,28,30)(H,31,32)/t17?,26-;16-,23-;19-,22+;23-;22-;21-,22?;16-,19-;19-;20-,21?;19-/m0010000000/s1
InChIKeyBFICPLYDKRRVEI-XGJUSWPKSA-N
MW5971.03 g/mol
LogP39.14
Rot. Bonds85

About (2S)-3-[3-(1-acetamidoethyl)phenyl]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[4-(1-benzofuran-6-carbonyl)-2,6-dichlorobenzoyl]amino]-3-(5-methyl-4-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-hydroxypiperidin-1-yl]methylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-(propylamino)methylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid;(2S)-2-[[4-[3-(1-benzofuran-6-yl)-3-oxopropyl]-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-3-[[[bis(2-hydroxyethyl)amino]-(cyanoamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[1-(cyanoamino)-4-fluorobutylidene]amino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

(2S)-3-[3-(1-acetamidoethyl)phenyl]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[4-(1-benzofuran-6-carbonyl)-2,6-dichlorobenzoyl]amino]-3-(5-methyl-4-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-hydroxypiperidin-1-yl]methylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-(propylamino)methylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid;(2S)-2-[[4-[3-(1-benzofuran-6-yl)-3-oxopropyl]-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-3-[[[bis(2-hydroxyethyl)amino]-(cyanoamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[1-(cyanoamino)-4-fluorobutylidene]amino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (PubChem CID 157331396) has the molecular formula C277H258Cl21FN38O62S3 and a molecular weight of 5971.03 g/mol. Its IUPAC name is (2S)-3-[3-(1-acetamidoethyl)phenyl]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[4-(1-benzofuran-6-carbonyl)-2,6-dichlorobenzoyl]amino]-3-(5-methyl-4-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-hydroxypiperidin-1-yl]methylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-(propylamino)methylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid;(2S)-2-[[4-[3-(1-benzofuran-6-yl)-3-oxopropyl]-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-3-[[[bis(2-hydroxyethyl)amino]-(cyanoamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[1-(cyanoamino)-4-fluorobutylidene]amino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-(1-acetamidoethyl)phenyl]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[4-(1-benzofuran-6-carbonyl)-2,6-dichlorobenzoyl]amino]-3-(5-methyl-4-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-hydroxypiperidin-1-yl]methylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-(propylamino)methylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid;(2S)-2-[[4-[3-(1-benzofuran-6-yl)-3-oxopropyl]-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-3-[[[bis(2-hydroxyethyl)amino]-(cyanoamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[1-(cyanoamino)-4-fluorobutylidene]amino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
PubChem CID157331396
Molecular FormulaC277H258Cl21FN38O62S3
Molecular Weight5971.03 g/mol
Exact Mass5957.08
IUPAC Name(2S)-3-[3-(1-acetamidoethyl)phenyl]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[4-(1-benzofuran-6-carbonyl)-2,6-dichlorobenzoyl]amino]-3-(5-methyl-4-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-hydroxypiperidin-1-yl]methylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-(propylamino)methylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid;(2S)-2-[[4-[3-(1-benzofuran-6-yl)-3-oxopropyl]-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-3-[[[bis(2-hydroxyethyl)amino]-(cyanoamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[1-(cyanoamino)-4-fluorobutylidene]amino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
SMILESCC(=O)NC(C)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1.CCCN/C(=N/C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccc3o1)C2)C(=O)O)NC#N.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc(CCC(=O)c3ccc4ccoc4c3)cc2Cl)C(=O)O)c1.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)c1.C[C@H](O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4ccccc4o2)C3)C(=O)O)c1.Cc1oc(C[C@H](NC(=O)c2c(Cl)cc(C(=O)c3ccc4ccoc4c3)cc2Cl)C(=O)O)cc1S(C)(=O)=O.N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc(CCC(O)c2cccc(O)c2)cc1Cl)C(=O)O)N(CCO)CCO.N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3cccnc3o1)C2)C(=O)O)N1CC[C@H](O)C1.N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)O)N1CCC[C@@H](O)C1.N#CN/C(CCCF)=N/C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(CCC(O)c1cccc(O)c1)C2)C(=O)O
InChIInChI=1S/C32H29Cl2N3O6.C30H26Cl2N2O6.C29H28Cl2N6O6.C28H23Cl2NO7S.C27H23Cl3N2O6S.C27H30Cl2FN5O5.C27H25Cl2N7O6.C27H26Cl2N6O5.C25H29Cl2N5O7.C25H19Cl2NO8S/c1-17(35-18(2)38)21-5-3-4-19(12-21)13-26(32(41)42)36-30(39)28-25(33)14-23-16-37(10-8-24(23)29(28)34)31(40)22-7-6-20-9-11-43-27(20)15-22;1-16(35)18-7-4-5-17(11-18)12-23(30(38)39)33-28(36)26-22(31)13-20-15-34(10-9-21(20)27(26)32)29(37)25-14-19-6-2-3-8-24(19)40-25;30-21-10-18-13-36(27(40)17-4-3-16-6-9-43-23(16)11-17)8-5-20(18)25(31)24(21)26(39)35-22(28(41)42)12-33-29(34-15-32)37-7-1-2-19(38)14-37;1-39(36,37)20-4-2-3-16(11-20)14-23(28(34)35)31-27(33)26-21(29)12-17(13-22(26)30)5-8-24(32)19-7-6-18-9-10-38-25(18)15-19;1-39(37,38)19-4-2-3-15(11-19)12-22(27(35)36)31-25(33)23-21(29)13-17-14-32(10-9-20(17)24(23)30)26(34)16-5-7-18(28)8-6-16;28-20-12-17-14-35(10-7-22(37)16-3-1-4-18(36)11-16)9-6-19(17)25(29)24(20)26(38)34-21(27(39)40)13-32-23(33-15-31)5-2-8-30;28-18-8-15-11-35(25(39)20-9-14-2-1-5-31-24(14)42-20)7-4-17(15)22(29)21(18)23(38)34-19(26(40)41)10-32-27(33-13-30)36-6-3-16(37)12-36;1-2-8-31-27(33-14-30)32-12-19(26(38)39)34-24(36)22-18(28)10-16-13-35(9-7-17(16)23(22)29)25(37)21-11-15-5-3-4-6-20(15)40-21;26-18-10-15(4-5-21(36)16-2-1-3-17(35)12-16)11-19(27)22(18)23(37)31-20(24(38)39)13-29-25(30-14-28)32(6-8-33)7-9-34;1-12-21(37(2,33)34)11-16(36-12)10-19(25(31)32)28-24(30)22-17(26)7-15(8-18(22)27)23(29)14-4-3-13-5-6-35-20(13)9-14/h3-7,9,11-12,14-15,17,26H,8,10,13,16H2,1-2H3,(H,35,38)(H,36,39)(H,41,42);2-8,11,13-14,16,23,35H,9-10,12,15H2,1H3,(H,33,36)(H,38,39);3-4,6,9-11,19,22,38H,1-2,5,7-8,12-14H2,(H,33,34)(H,35,39)(H,41,42);2-4,6-7,9-13,15,23H,5,8,14H2,1H3,(H,31,33)(H,34,35);2-8,11,13,22H,9-10,12,14H2,1H3,(H,31,33)(H,35,36);1,3-4,11-12,21-22,36-37H,2,5-10,13-14H2,(H,32,33)(H,34,38)(H,39,40);1-2,5,8-9,16,19,37H,3-4,6-7,10-12H2,(H,32,33)(H,34,38)(H,40,41);3-6,10-11,19H,2,7-9,12-13H2,1H3,(H,34,36)(H,38,39)(H2,31,32,33);1-3,10-12,20-21,33-36H,4-9,13H2,(H,29,30)(H,31,37)(H,38,39);3-9,11,19H,10H2,1-2H3,(H,28,30)(H,31,32)/t17?,26-;16-,23-;19-,22+;23-;22-;21-,22?;16-,19-;19-;20-,21?;19-/m0010000000/s1
InChIKeyBFICPLYDKRRVEI-XGJUSWPKSA-N
XLogP39.14
TPSA1517.49 Ų
H-Bond Donors36
H-Bond Acceptors64
Rotatable Bonds85
Heavy Atoms402
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005971.03
LogP ≤ 539.14
H-Bond Donors ≤ 536
H-Bond Acceptors ≤ 1064

Analyze (2S)-3-[3-(1-acetamidoethyl)phenyl]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[4-(1-benzofuran-6-carbonyl)-2,6-dichlorobenzoyl]amino]-3-(5-methyl-4-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-hydroxypiperidin-1-yl]methylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-(propylamino)methylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid;(2S)-2-[[4-[3-(1-benzofuran-6-yl)-3-oxopropyl]-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-3-[[[bis(2-hydroxyethyl)amino]-(cyanoamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[1-(cyanoamino)-4-fluorobutylidene]amino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-(1-acetamidoethyl)phenyl]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[4-(1-benzofuran-6-carbonyl)-2,6-dichlorobenzoyl]amino]-3-(5-methyl-4-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-hydroxypiperidin-1-yl]methylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-(propylamino)methylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid;(2S)-2-[[4-[3-(1-benzofuran-6-yl)-3-oxopropyl]-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-3-[[[bis(2-hydroxyethyl)amino]-(cyanoamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[1-(cyanoamino)-4-fluorobutylidene]amino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?
The IUPAC name of (2S)-3-[3-(1-acetamidoethyl)phenyl]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[4-(1-benzofuran-6-carbonyl)-2,6-dichlorobenzoyl]amino]-3-(5-methyl-4-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-hydroxypiperidin-1-yl]methylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-(propylamino)methylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid;(2S)-2-[[4-[3-(1-benzofuran-6-yl)-3-oxopropyl]-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-3-[[[bis(2-hydroxyethyl)amino]-(cyanoamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[1-(cyanoamino)-4-fluorobutylidene]amino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (CID 157331396) is (2S)-3-[3-(1-acetamidoethyl)phenyl]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[4-(1-benzofuran-6-carbonyl)-2,6-dichlorobenzoyl]amino]-3-(5-methyl-4-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-hydroxypiperidin-1-yl]methylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-(propylamino)methylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid;(2S)-2-[[4-[3-(1-benzofuran-6-yl)-3-oxopropyl]-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-3-[[[bis(2-hydroxyethyl)amino]-(cyanoamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[1-(cyanoamino)-4-fluorobutylidene]amino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for (2S)-3-[3-(1-acetamidoethyl)phenyl]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[4-(1-benzofuran-6-carbonyl)-2,6-dichlorobenzoyl]amino]-3-(5-methyl-4-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-hydroxypiperidin-1-yl]methylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-(propylamino)methylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid;(2S)-2-[[4-[3-(1-benzofuran-6-yl)-3-oxopropyl]-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-3-[[[bis(2-hydroxyethyl)amino]-(cyanoamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[1-(cyanoamino)-4-fluorobutylidene]amino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for (2S)-3-[3-(1-acetamidoethyl)phenyl]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[4-(1-benzofuran-6-carbonyl)-2,6-dichlorobenzoyl]amino]-3-(5-methyl-4-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-hydroxypiperidin-1-yl]methylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-(propylamino)methylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid;(2S)-2-[[4-[3-(1-benzofuran-6-yl)-3-oxopropyl]-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-3-[[[bis(2-hydroxyethyl)amino]-(cyanoamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[1-(cyanoamino)-4-fluorobutylidene]amino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is CC(=O)NC(C)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1.CCCN/C(=N/C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccc3o1)C2)C(=O)O)NC#N.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc(CCC(=O)c3ccc4ccoc4c3)cc2Cl)C(=O)O)c1.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)c1.C[C@H](O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4ccccc4o2)C3)C(=O)O)c1.Cc1oc(C[C@H](NC(=O)c2c(Cl)cc(C(=O)c3ccc4ccoc4c3)cc2Cl)C(=O)O)cc1S(C)(=O)=O.N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc(CCC(O)c2cccc(O)c2)cc1Cl)C(=O)O)N(CCO)CCO.N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3cccnc3o1)C2)C(=O)O)N1CC[C@H](O)C1.N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)O)N1CCC[C@@H](O)C1.N#CN/C(CCCF)=N/C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(CCC(O)c1cccc(O)c1)C2)C(=O)O.
What is the InChIKey of (2S)-3-[3-(1-acetamidoethyl)phenyl]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[4-(1-benzofuran-6-carbonyl)-2,6-dichlorobenzoyl]amino]-3-(5-methyl-4-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-hydroxypiperidin-1-yl]methylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-(propylamino)methylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid;(2S)-2-[[4-[3-(1-benzofuran-6-yl)-3-oxopropyl]-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-3-[[[bis(2-hydroxyethyl)amino]-(cyanoamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[1-(cyanoamino)-4-fluorobutylidene]amino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?
The InChIKey is BFICPLYDKRRVEI-XGJUSWPKSA-N. The full InChI is InChI=1S/C32H29Cl2N3O6.C30H26Cl2N2O6.C29H28Cl2N6O6.C28H23Cl2NO7S.C27H23Cl3N2O6S.C27H30Cl2FN5O5.C27H25Cl2N7O6.C27H26Cl2N6O5.C25H29Cl2N5O7.C25H19Cl2NO8S/c1-17(35-18(2)38)21-5-3-4-19(12-21)13-26(32(41)42)36-30(39)28-25(33)14-23-16-37(10-8-24(23)29(28)34)31(40)22-7-6-20-9-11-43-27(20)15-22;1-16(35)18-7-4-5-17(11-18)12-23(30(38)39)33-28(36)26-22(31)13-20-15-34(10-9-21(20)27(26)32)29(37)25-14-19-6-2-3-8-24(19)40-25;30-21-10-18-13-36(27(40)17-4-3-16-6-9-43-23(16)11-17)8-5-20(18)25(31)24(21)26(39)35-22(28(41)42)12-33-29(34-15-32)37-7-1-2-19(38)14-37;1-39(36,37)20-4-2-3-16(11-20)14-23(28(34)35)31-27(33)26-21(29)12-17(13-22(26)30)5-8-24(32)19-7-6-18-9-10-38-25(18)15-19;1-39(37,38)19-4-2-3-15(11-19)12-22(27(35)36)31-25(33)23-21(29)13-17-14-32(10-9-20(17)24(23)30)26(34)16-5-7-18(28)8-6-16;28-20-12-17-14-35(10-7-22(37)16-3-1-4-18(36)11-16)9-6-19(17)25(29)24(20)26(38)34-21(27(39)40)13-32-23(33-15-31)5-2-8-30;28-18-8-15-11-35(25(39)20-9-14-2-1-5-31-24(14)42-20)7-4-17(15)22(29)21(18)23(38)34-19(26(40)41)10-32-27(33-13-30)36-6-3-16(37)12-36;1-2-8-31-27(33-14-30)32-12-19(26(38)39)34-24(36)22-18(28)10-16-13-35(9-7-17(16)23(22)29)25(37)21-11-15-5-3-4-6-20(15)40-21;26-18-10-15(4-5-21(36)16-2-1-3-17(35)12-16)11-19(27)22(18)23(37)31-20(24(38)39)13-29-25(30-14-28)32(6-8-33)7-9-34;1-12-21(37(2,33)34)11-16(36-12)10-19(25(31)32)28-24(30)22-17(26)7-15(8-18(22)27)23(29)14-4-3-13-5-6-35-20(13)9-14/h3-7,9,11-12,14-15,17,26H,8,10,13,16H2,1-2H3,(H,35,38)(H,36,39)(H,41,42);2-8,11,13-14,16,23,35H,9-10,12,15H2,1H3,(H,33,36)(H,38,39);3-4,6,9-11,19,22,38H,1-2,5,7-8,12-14H2,(H,33,34)(H,35,39)(H,41,42);2-4,6-7,9-13,15,23H,5,8,14H2,1H3,(H,31,33)(H,34,35);2-8,11,13,22H,9-10,12,14H2,1H3,(H,31,33)(H,35,36);1,3-4,11-12,21-22,36-37H,2,5-10,13-14H2,(H,32,33)(H,34,38)(H,39,40);1-2,5,8-9,16,19,37H,3-4,6-7,10-12H2,(H,32,33)(H,34,38)(H,40,41);3-6,10-11,19H,2,7-9,12-13H2,1H3,(H,34,36)(H,38,39)(H2,31,32,33);1-3,10-12,20-21,33-36H,4-9,13H2,(H,29,30)(H,31,37)(H,38,39);3-9,11,19H,10H2,1-2H3,(H,28,30)(H,31,32)/t17?,26-;16-,23-;19-,22+;23-;22-;21-,22?;16-,19-;19-;20-,21?;19-/m0010000000/s1.
What are the key properties of (2S)-3-[3-(1-acetamidoethyl)phenyl]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[4-(1-benzofuran-6-carbonyl)-2,6-dichlorobenzoyl]amino]-3-(5-methyl-4-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-hydroxypiperidin-1-yl]methylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-(propylamino)methylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid;(2S)-2-[[4-[3-(1-benzofuran-6-yl)-3-oxopropyl]-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-3-[[[bis(2-hydroxyethyl)amino]-(cyanoamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[1-(cyanoamino)-4-fluorobutylidene]amino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?
(2S)-3-[3-(1-acetamidoethyl)phenyl]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[4-(1-benzofuran-6-carbonyl)-2,6-dichlorobenzoyl]amino]-3-(5-methyl-4-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-hydroxypiperidin-1-yl]methylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-(propylamino)methylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid;(2S)-2-[[4-[3-(1-benzofuran-6-yl)-3-oxopropyl]-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-3-[[[bis(2-hydroxyethyl)amino]-(cyanoamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[1-(cyanoamino)-4-fluorobutylidene]amino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid has a molecular weight of 5971.03 g/mol, XLogP of 39.14, 85 rotatable bonds, 36 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-(1-acetamidoethyl)phenyl]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[4-(1-benzofuran-6-carbonyl)-2,6-dichlorobenzoyl]amino]-3-(5-methyl-4-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-hydroxypiperidin-1-yl]methylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-(propylamino)methylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid;(2S)-2-[[4-[3-(1-benzofuran-6-yl)-3-oxopropyl]-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-3-[[[bis(2-hydroxyethyl)amino]-(cyanoamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[1-(cyanoamino)-4-fluorobutylidene]amino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 157331396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).