(2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-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)-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid;(2S)-2-[[2-[3-(1-benzofuran-6-yl)-3-oxopropyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid;(2S)-3-[[[bis(2-hydroxyethyl)amino]-(cyanoamino)methyl]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-(8-hydroxyimidazo[1,2-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]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-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(indolizine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methane

C281H281Cl21N50O59S5 — CID 157074898

IUPAC(2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-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)-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid;(2S)-2-[[2-[3-(1-benzofuran-6-yl)-3-oxopropyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid;(2S)-3-[[[bis(2-hydroxyethyl)amino]-(cyanoamino)methyl]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-(8-hydroxyimidazo[1,2-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]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-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(indolizine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methane
SMILESC.C=S(C)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(CCC(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1.CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)s2)C3)C(=O)O)o1.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)/C=C/c2ccccc2O)C3)C(=O)O)c1.C[C@@H]1CN(/C(=N/C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4ccccc4o2)C3)C(=O)O)NC#N)C[C@H]1O.C[C@H]1CCN(/C(=N/C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4ccccn4c2)C3)C(=O)O)NC#N)C1.C[C@H]1CCN(/C(=N/C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(CCC(O)c2cccc(O)c2)C3)C(=O)O)NC#N)C1.N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)C1=CC3C=CC=CC3O1)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)c1cn3cccc(O)c3n1)C2)C(=O)O)N1CC[C@H](O)C1.N#CNC(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(CCC(O)c1cccc(O)c1)C2)C(=O)O)N(CCO)CCO.O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3cn[nH]c3c1)C2)C(=O)O)c1cccs1
InChIInChI=1S/C32H30Cl2N2O6S.C29H29Cl2N7O4.C29H28Cl2N6O6.C29H34Cl2N6O5.C29H26Cl2N2O7S.C28H36Cl2N6O7.C28H28Cl2N6O6.C27H26Cl2N8O6.C26H21Cl2N5O5S.C23H19Cl3N2O7S2.CH4/c1-43(2,41)23-5-3-4-19(14-23)15-26(32(39)40)35-31(38)29-25(33)16-22-18-36(11-8-24(22)30(29)34)12-9-27(37)21-7-6-20-10-13-42-28(20)17-21;1-17-5-8-38(13-17)29(34-16-32)33-12-23(28(41)42)35-26(39)24-22(30)11-18-14-37(9-6-21(18)25(24)31)27(40)19-10-20-4-2-3-7-36(20)15-19;1-15-11-37(13-21(15)38)29(34-14-32)33-10-20(28(41)42)35-26(39)24-19(30)8-17-12-36(7-6-18(17)25(24)31)27(40)23-9-16-4-2-3-5-22(16)43-23;1-17-5-10-37(14-17)29(34-16-32)33-13-23(28(41)42)35-27(40)25-22(30)12-19-15-36(8-6-21(19)26(25)31)9-7-24(39)18-3-2-4-20(38)11-18;1-41(39,40)20-7-4-5-17(13-20)14-23(29(37)38)32-28(36)26-22(30)15-19-16-33(12-11-21(19)27(26)31)25(35)10-9-18-6-2-3-8-24(18)34;29-21-13-18-15-35(7-5-23(40)17-2-1-3-19(39)12-17)6-4-20(18)25(30)24(21)26(41)34-22(27(42)43)14-32-28(33-16-31)36(8-10-37)9-11-38;29-19-9-16-12-35(26(39)22-10-15-3-1-2-4-21(15)42-22)8-6-18(16)24(30)23(19)25(38)34-20(27(40)41)11-32-28(33-14-31)36-7-5-17(37)13-36;28-17-8-14-10-36(25(41)19-12-35-5-1-2-20(39)23(35)33-19)7-4-16(14)22(29)21(17)24(40)34-18(26(42)43)9-31-27(32-13-30)37-6-3-15(38)11-37;27-17-8-15-12-33(25(36)13-3-4-14-10-30-32-18(14)9-13)6-5-16(15)22(28)21(17)24(35)31-19(26(37)38)11-29-23(34)20-2-1-7-39-20;1-37(33,34)18-5-2-12(35-18)9-15(23(31)32)27-21(29)19-14(24)8-11-10-28(7-6-13(11)20(19)26)22(30)16-3-4-17(25)36-16;/h3-7,10,13-14,16-17,26H,1,8-9,11-12,15,18H2,2H3,(H,35,38)(H,39,40);2-4,7,10-11,15,17,23H,5-6,8-9,12-14H2,1H3,(H,33,34)(H,35,39)(H,41,42);2-5,8-9,15,20-21,38H,6-7,10-13H2,1H3,(H,33,34)(H,35,39)(H,41,42);2-4,11-12,17,23-24,38-39H,5-10,13-15H2,1H3,(H,33,34)(H,35,40)(H,41,42);2-10,13,15,23,34H,11-12,14,16H2,1H3,(H,32,36)(H,37,38);1-3,12-13,22-23,28,32-33,37-40H,4-11,14-15H2,(H,34,41)(H,42,43);1-4,9-10,15,17,20-21,37H,5-8,11-13H2,(H,32,33)(H,34,38)(H,40,41);1-2,5,8,12,15,18,38-39H,3-4,6-7,9-11H2,(H,31,32)(H,34,40)(H,42,43);1-4,7-10,19H,5-6,11-12H2,(H,29,34)(H,30,32)(H,31,35)(H,37,38);2-5,8,15H,6-7,9-10H2,1H3,(H,27,29)(H,31,32);1H4/b;;;;10-9+;;;;;;/t26-,43?;17-,23-;15-,20+,21-;17-,23-,24?;23-;22-,23?,28?;15?,17-,20-,21?;15-,18-;19-;15-;/m0010000000./s1
InChIKeyACWBDQDHTUDXFH-BPORKAKBSA-N
MW6207.48 g/mol
LogP31.12
Rot. Bonds81

About (2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-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)-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid;(2S)-2-[[2-[3-(1-benzofuran-6-yl)-3-oxopropyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid;(2S)-3-[[[bis(2-hydroxyethyl)amino]-(cyanoamino)methyl]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-(8-hydroxyimidazo[1,2-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]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-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(indolizine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methane

(2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-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)-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid;(2S)-2-[[2-[3-(1-benzofuran-6-yl)-3-oxopropyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid;(2S)-3-[[[bis(2-hydroxyethyl)amino]-(cyanoamino)methyl]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-(8-hydroxyimidazo[1,2-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]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-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(indolizine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methane (PubChem CID 157074898) has the molecular formula C281H281Cl21N50O59S5 and a molecular weight of 6207.48 g/mol. Its IUPAC name is (2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-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)-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid;(2S)-2-[[2-[3-(1-benzofuran-6-yl)-3-oxopropyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid;(2S)-3-[[[bis(2-hydroxyethyl)amino]-(cyanoamino)methyl]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-(8-hydroxyimidazo[1,2-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]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-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(indolizine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methane.

Molecular Properties

Compound Name(2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-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)-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid;(2S)-2-[[2-[3-(1-benzofuran-6-yl)-3-oxopropyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid;(2S)-3-[[[bis(2-hydroxyethyl)amino]-(cyanoamino)methyl]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-(8-hydroxyimidazo[1,2-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]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-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(indolizine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methane
PubChem CID157074898
Molecular FormulaC281H281Cl21N50O59S5
Molecular Weight6207.48 g/mol
Exact Mass6193.26
IUPAC Name(2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-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)-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid;(2S)-2-[[2-[3-(1-benzofuran-6-yl)-3-oxopropyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid;(2S)-3-[[[bis(2-hydroxyethyl)amino]-(cyanoamino)methyl]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-(8-hydroxyimidazo[1,2-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]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-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(indolizine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methane
SMILESC.C=S(C)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(CCC(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1.CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)s2)C3)C(=O)O)o1.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)/C=C/c2ccccc2O)C3)C(=O)O)c1.C[C@@H]1CN(/C(=N/C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4ccccc4o2)C3)C(=O)O)NC#N)C[C@H]1O.C[C@H]1CCN(/C(=N/C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4ccccn4c2)C3)C(=O)O)NC#N)C1.C[C@H]1CCN(/C(=N/C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(CCC(O)c2cccc(O)c2)C3)C(=O)O)NC#N)C1.N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)C1=CC3C=CC=CC3O1)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)c1cn3cccc(O)c3n1)C2)C(=O)O)N1CC[C@H](O)C1.N#CNC(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(CCC(O)c1cccc(O)c1)C2)C(=O)O)N(CCO)CCO.O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3cn[nH]c3c1)C2)C(=O)O)c1cccs1
InChIInChI=1S/C32H30Cl2N2O6S.C29H29Cl2N7O4.C29H28Cl2N6O6.C29H34Cl2N6O5.C29H26Cl2N2O7S.C28H36Cl2N6O7.C28H28Cl2N6O6.C27H26Cl2N8O6.C26H21Cl2N5O5S.C23H19Cl3N2O7S2.CH4/c1-43(2,41)23-5-3-4-19(14-23)15-26(32(39)40)35-31(38)29-25(33)16-22-18-36(11-8-24(22)30(29)34)12-9-27(37)21-7-6-20-10-13-42-28(20)17-21;1-17-5-8-38(13-17)29(34-16-32)33-12-23(28(41)42)35-26(39)24-22(30)11-18-14-37(9-6-21(18)25(24)31)27(40)19-10-20-4-2-3-7-36(20)15-19;1-15-11-37(13-21(15)38)29(34-14-32)33-10-20(28(41)42)35-26(39)24-19(30)8-17-12-36(7-6-18(17)25(24)31)27(40)23-9-16-4-2-3-5-22(16)43-23;1-17-5-10-37(14-17)29(34-16-32)33-13-23(28(41)42)35-27(40)25-22(30)12-19-15-36(8-6-21(19)26(25)31)9-7-24(39)18-3-2-4-20(38)11-18;1-41(39,40)20-7-4-5-17(13-20)14-23(29(37)38)32-28(36)26-22(30)15-19-16-33(12-11-21(19)27(26)31)25(35)10-9-18-6-2-3-8-24(18)34;29-21-13-18-15-35(7-5-23(40)17-2-1-3-19(39)12-17)6-4-20(18)25(30)24(21)26(41)34-22(27(42)43)14-32-28(33-16-31)36(8-10-37)9-11-38;29-19-9-16-12-35(26(39)22-10-15-3-1-2-4-21(15)42-22)8-6-18(16)24(30)23(19)25(38)34-20(27(40)41)11-32-28(33-14-31)36-7-5-17(37)13-36;28-17-8-14-10-36(25(41)19-12-35-5-1-2-20(39)23(35)33-19)7-4-16(14)22(29)21(17)24(40)34-18(26(42)43)9-31-27(32-13-30)37-6-3-15(38)11-37;27-17-8-15-12-33(25(36)13-3-4-14-10-30-32-18(14)9-13)6-5-16(15)22(28)21(17)24(35)31-19(26(37)38)11-29-23(34)20-2-1-7-39-20;1-37(33,34)18-5-2-12(35-18)9-15(23(31)32)27-21(29)19-14(24)8-11-10-28(7-6-13(11)20(19)26)22(30)16-3-4-17(25)36-16;/h3-7,10,13-14,16-17,26H,1,8-9,11-12,15,18H2,2H3,(H,35,38)(H,39,40);2-4,7,10-11,15,17,23H,5-6,8-9,12-14H2,1H3,(H,33,34)(H,35,39)(H,41,42);2-5,8-9,15,20-21,38H,6-7,10-13H2,1H3,(H,33,34)(H,35,39)(H,41,42);2-4,11-12,17,23-24,38-39H,5-10,13-15H2,1H3,(H,33,34)(H,35,40)(H,41,42);2-10,13,15,23,34H,11-12,14,16H2,1H3,(H,32,36)(H,37,38);1-3,12-13,22-23,28,32-33,37-40H,4-11,14-15H2,(H,34,41)(H,42,43);1-4,9-10,15,17,20-21,37H,5-8,11-13H2,(H,32,33)(H,34,38)(H,40,41);1-2,5,8,12,15,18,38-39H,3-4,6-7,9-11H2,(H,31,32)(H,34,40)(H,42,43);1-4,7-10,19H,5-6,11-12H2,(H,29,34)(H,30,32)(H,31,35)(H,37,38);2-5,8,15H,6-7,9-10H2,1H3,(H,27,29)(H,31,32);1H4/b;;;;10-9+;;;;;;/t26-,43?;17-,23-;15-,20+,21-;17-,23-,24?;23-;22-,23?,28?;15?,17-,20-,21?;15-,18-;19-;15-;/m0010000000./s1
InChIKeyACWBDQDHTUDXFH-BPORKAKBSA-N
XLogP31.12
TPSA1577.17 Ų
H-Bond Donors40
H-Bond Acceptors72
Rotatable Bonds81
Heavy Atoms416
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006207.48
LogP ≤ 531.12
H-Bond Donors ≤ 540
H-Bond Acceptors ≤ 1072

Analyze (2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-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)-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid;(2S)-2-[[2-[3-(1-benzofuran-6-yl)-3-oxopropyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid;(2S)-3-[[[bis(2-hydroxyethyl)amino]-(cyanoamino)methyl]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-(8-hydroxyimidazo[1,2-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]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-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(indolizine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-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)-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid;(2S)-2-[[2-[3-(1-benzofuran-6-yl)-3-oxopropyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid;(2S)-3-[[[bis(2-hydroxyethyl)amino]-(cyanoamino)methyl]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-(8-hydroxyimidazo[1,2-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]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-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(indolizine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methane?
The IUPAC name of (2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-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)-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid;(2S)-2-[[2-[3-(1-benzofuran-6-yl)-3-oxopropyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid;(2S)-3-[[[bis(2-hydroxyethyl)amino]-(cyanoamino)methyl]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-(8-hydroxyimidazo[1,2-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]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-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(indolizine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methane (CID 157074898) is (2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-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)-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid;(2S)-2-[[2-[3-(1-benzofuran-6-yl)-3-oxopropyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid;(2S)-3-[[[bis(2-hydroxyethyl)amino]-(cyanoamino)methyl]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-(8-hydroxyimidazo[1,2-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]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-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(indolizine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methane.
What is the SMILES notation for (2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-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)-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid;(2S)-2-[[2-[3-(1-benzofuran-6-yl)-3-oxopropyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid;(2S)-3-[[[bis(2-hydroxyethyl)amino]-(cyanoamino)methyl]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-(8-hydroxyimidazo[1,2-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]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-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(indolizine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methane?
The canonical SMILES for (2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-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)-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid;(2S)-2-[[2-[3-(1-benzofuran-6-yl)-3-oxopropyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid;(2S)-3-[[[bis(2-hydroxyethyl)amino]-(cyanoamino)methyl]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-(8-hydroxyimidazo[1,2-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]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-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(indolizine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methane is C.C=S(C)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(CCC(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1.CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)s2)C3)C(=O)O)o1.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)/C=C/c2ccccc2O)C3)C(=O)O)c1.C[C@@H]1CN(/C(=N/C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4ccccc4o2)C3)C(=O)O)NC#N)C[C@H]1O.C[C@H]1CCN(/C(=N/C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4ccccn4c2)C3)C(=O)O)NC#N)C1.C[C@H]1CCN(/C(=N/C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(CCC(O)c2cccc(O)c2)C3)C(=O)O)NC#N)C1.N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)C1=CC3C=CC=CC3O1)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)c1cn3cccc(O)c3n1)C2)C(=O)O)N1CC[C@H](O)C1.N#CNC(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(CCC(O)c1cccc(O)c1)C2)C(=O)O)N(CCO)CCO.O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3cn[nH]c3c1)C2)C(=O)O)c1cccs1.
What is the InChIKey of (2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-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)-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid;(2S)-2-[[2-[3-(1-benzofuran-6-yl)-3-oxopropyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid;(2S)-3-[[[bis(2-hydroxyethyl)amino]-(cyanoamino)methyl]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-(8-hydroxyimidazo[1,2-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]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-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(indolizine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methane?
The InChIKey is ACWBDQDHTUDXFH-BPORKAKBSA-N. The full InChI is InChI=1S/C32H30Cl2N2O6S.C29H29Cl2N7O4.C29H28Cl2N6O6.C29H34Cl2N6O5.C29H26Cl2N2O7S.C28H36Cl2N6O7.C28H28Cl2N6O6.C27H26Cl2N8O6.C26H21Cl2N5O5S.C23H19Cl3N2O7S2.CH4/c1-43(2,41)23-5-3-4-19(14-23)15-26(32(39)40)35-31(38)29-25(33)16-22-18-36(11-8-24(22)30(29)34)12-9-27(37)21-7-6-20-10-13-42-28(20)17-21;1-17-5-8-38(13-17)29(34-16-32)33-12-23(28(41)42)35-26(39)24-22(30)11-18-14-37(9-6-21(18)25(24)31)27(40)19-10-20-4-2-3-7-36(20)15-19;1-15-11-37(13-21(15)38)29(34-14-32)33-10-20(28(41)42)35-26(39)24-19(30)8-17-12-36(7-6-18(17)25(24)31)27(40)23-9-16-4-2-3-5-22(16)43-23;1-17-5-10-37(14-17)29(34-16-32)33-13-23(28(41)42)35-27(40)25-22(30)12-19-15-36(8-6-21(19)26(25)31)9-7-24(39)18-3-2-4-20(38)11-18;1-41(39,40)20-7-4-5-17(13-20)14-23(29(37)38)32-28(36)26-22(30)15-19-16-33(12-11-21(19)27(26)31)25(35)10-9-18-6-2-3-8-24(18)34;29-21-13-18-15-35(7-5-23(40)17-2-1-3-19(39)12-17)6-4-20(18)25(30)24(21)26(41)34-22(27(42)43)14-32-28(33-16-31)36(8-10-37)9-11-38;29-19-9-16-12-35(26(39)22-10-15-3-1-2-4-21(15)42-22)8-6-18(16)24(30)23(19)25(38)34-20(27(40)41)11-32-28(33-14-31)36-7-5-17(37)13-36;28-17-8-14-10-36(25(41)19-12-35-5-1-2-20(39)23(35)33-19)7-4-16(14)22(29)21(17)24(40)34-18(26(42)43)9-31-27(32-13-30)37-6-3-15(38)11-37;27-17-8-15-12-33(25(36)13-3-4-14-10-30-32-18(14)9-13)6-5-16(15)22(28)21(17)24(35)31-19(26(37)38)11-29-23(34)20-2-1-7-39-20;1-37(33,34)18-5-2-12(35-18)9-15(23(31)32)27-21(29)19-14(24)8-11-10-28(7-6-13(11)20(19)26)22(30)16-3-4-17(25)36-16;/h3-7,10,13-14,16-17,26H,1,8-9,11-12,15,18H2,2H3,(H,35,38)(H,39,40);2-4,7,10-11,15,17,23H,5-6,8-9,12-14H2,1H3,(H,33,34)(H,35,39)(H,41,42);2-5,8-9,15,20-21,38H,6-7,10-13H2,1H3,(H,33,34)(H,35,39)(H,41,42);2-4,11-12,17,23-24,38-39H,5-10,13-15H2,1H3,(H,33,34)(H,35,40)(H,41,42);2-10,13,15,23,34H,11-12,14,16H2,1H3,(H,32,36)(H,37,38);1-3,12-13,22-23,28,32-33,37-40H,4-11,14-15H2,(H,34,41)(H,42,43);1-4,9-10,15,17,20-21,37H,5-8,11-13H2,(H,32,33)(H,34,38)(H,40,41);1-2,5,8,12,15,18,38-39H,3-4,6-7,9-11H2,(H,31,32)(H,34,40)(H,42,43);1-4,7-10,19H,5-6,11-12H2,(H,29,34)(H,30,32)(H,31,35)(H,37,38);2-5,8,15H,6-7,9-10H2,1H3,(H,27,29)(H,31,32);1H4/b;;;;10-9+;;;;;;/t26-,43?;17-,23-;15-,20+,21-;17-,23-,24?;23-;22-,23?,28?;15?,17-,20-,21?;15-,18-;19-;15-;/m0010000000./s1.
What are the key properties of (2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-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)-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid;(2S)-2-[[2-[3-(1-benzofuran-6-yl)-3-oxopropyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid;(2S)-3-[[[bis(2-hydroxyethyl)amino]-(cyanoamino)methyl]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-(8-hydroxyimidazo[1,2-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]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-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(indolizine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methane?
(2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-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)-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid;(2S)-2-[[2-[3-(1-benzofuran-6-yl)-3-oxopropyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid;(2S)-3-[[[bis(2-hydroxyethyl)amino]-(cyanoamino)methyl]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-(8-hydroxyimidazo[1,2-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]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-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(indolizine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methane has a molecular weight of 6207.48 g/mol, XLogP of 31.12, 81 rotatable bonds, 40 hydrogen bond donors, and 72 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-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)-[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid;(2S)-2-[[2-[3-(1-benzofuran-6-yl)-3-oxopropyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid;(2S)-3-[[[bis(2-hydroxyethyl)amino]-(cyanoamino)methyl]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-(8-hydroxyimidazo[1,2-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]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-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(indolizine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methane is sourced from PubChem (CID 157074898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).