(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(hydroxymethyl)phenyl]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[1-(methanesulfonamido)ethyl]phenyl]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-5-(methanesulfonamido)pentanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-methylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid

C190H167Cl14N21O45S7 — CID 157421989

IUPAC(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(hydroxymethyl)phenyl]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[1-(methanesulfonamido)ethyl]phenyl]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-5-(methanesulfonamido)pentanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-methylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
SMILESCC(NS(C)(=O)=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1.CS(=O)(=O)NCCC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)O.CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4ccccc4cn2)C3)C(=O)O)o1.CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4cn[nH]c4c2)C3)C(=O)O)o1.Cc1ccc(C(=O)N2CCc3c(cc(Cl)c(C(=O)N[C@@H](CNC(=O)c4cccs4)C(=O)O)c3Cl)C2)s1.O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)/C=C/c1ccccc1O)C2)C(=O)O)c1cccs1.O=C(N[C@@H](Cc1cccc(CO)c1)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2
InChIInChI=1S/C31H29Cl2N3O7S.C29H24Cl2N2O6.C28H23Cl2N3O7S.C27H23Cl2N3O6S.C26H22Cl2N4O7S.C25H25Cl2N3O7S.C24H21Cl2N3O5S2/c1-17(35-44(2,41)42)20-5-3-4-18(12-20)13-25(31(39)40)34-29(37)27-24(32)14-22-16-36(10-8-23(22)28(27)33)30(38)21-7-6-19-9-11-43-26(19)15-21;30-22-12-20-14-33(28(36)19-5-4-18-7-9-39-24(18)13-19)8-6-21(20)26(31)25(22)27(35)32-23(29(37)38)11-16-2-1-3-17(10-16)15-34;1-41(38,39)23-7-6-18(40-23)12-22(28(36)37)32-26(34)24-20(29)10-17-14-33(9-8-19(17)25(24)30)27(35)21-11-15-4-2-3-5-16(15)13-31-21;28-18-12-16-14-32(22(34)8-7-15-4-1-2-5-20(15)33)10-9-17(16)24(29)23(18)26(36)31-19(27(37)38)13-30-25(35)21-6-3-11-39-21;1-40(37,38)21-5-4-16(39-21)10-20(26(35)36)30-24(33)22-18(27)8-15-12-32(7-6-17(15)23(22)28)25(34)13-2-3-14-11-29-31-19(14)9-13;1-38(35,36)28-8-2-3-19(25(33)34)29-23(31)21-18(26)11-16-13-30(9-6-17(16)22(21)27)24(32)15-5-4-14-7-10-37-20(14)12-15;1-12-4-5-18(36-12)23(32)29-7-6-14-13(11-29)9-15(25)19(20(14)26)22(31)28-16(24(33)34)10-27-21(30)17-3-2-8-35-17/h3-7,9,11-12,14-15,17,25,35H,8,10,13,16H2,1-2H3,(H,34,37)(H,39,40);1-5,7,9-10,12-13,23,34H,6,8,11,14-15H2,(H,32,35)(H,37,38);2-7,10-11,13,22H,8-9,12,14H2,1H3,(H,32,34)(H,36,37);1-8,11-12,19,33H,9-10,13-14H2,(H,30,35)(H,31,36)(H,37,38);2-5,8-9,11,20H,6-7,10,12H2,1H3,(H,29,31)(H,30,33)(H,35,36);4-5,7,10-12,19,28H,2-3,6,8-9,13H2,1H3,(H,29,31)(H,33,34);2-5,8-9,16H,6-7,10-11H2,1H3,(H,27,30)(H,28,31)(H,33,34)/b;;;8-7+;;;/t17?,25-;23-;22-;19-;20-;19-;16-/m0000000/s1
InChIKeyBPNBOVFNYXGJRY-XRCYXGHFSA-N
MW4185.34 g/mol
LogP29.14
Rot. Bonds54

About (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(hydroxymethyl)phenyl]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[1-(methanesulfonamido)ethyl]phenyl]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-5-(methanesulfonamido)pentanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-methylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid

(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(hydroxymethyl)phenyl]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[1-(methanesulfonamido)ethyl]phenyl]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-5-(methanesulfonamido)pentanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-methylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid (PubChem CID 157421989) has the molecular formula C190H167Cl14N21O45S7 and a molecular weight of 4185.34 g/mol. Its IUPAC name is (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(hydroxymethyl)phenyl]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[1-(methanesulfonamido)ethyl]phenyl]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-5-(methanesulfonamido)pentanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-methylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(hydroxymethyl)phenyl]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[1-(methanesulfonamido)ethyl]phenyl]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-5-(methanesulfonamido)pentanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-methylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
PubChem CID157421989
Molecular FormulaC190H167Cl14N21O45S7
Molecular Weight4185.34 g/mol
Exact Mass4175.51
IUPAC Name(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(hydroxymethyl)phenyl]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[1-(methanesulfonamido)ethyl]phenyl]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-5-(methanesulfonamido)pentanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-methylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
SMILESCC(NS(C)(=O)=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1.CS(=O)(=O)NCCC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)O.CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4ccccc4cn2)C3)C(=O)O)o1.CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4cn[nH]c4c2)C3)C(=O)O)o1.Cc1ccc(C(=O)N2CCc3c(cc(Cl)c(C(=O)N[C@@H](CNC(=O)c4cccs4)C(=O)O)c3Cl)C2)s1.O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)/C=C/c1ccccc1O)C2)C(=O)O)c1cccs1.O=C(N[C@@H](Cc1cccc(CO)c1)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2
InChIInChI=1S/C31H29Cl2N3O7S.C29H24Cl2N2O6.C28H23Cl2N3O7S.C27H23Cl2N3O6S.C26H22Cl2N4O7S.C25H25Cl2N3O7S.C24H21Cl2N3O5S2/c1-17(35-44(2,41)42)20-5-3-4-18(12-20)13-25(31(39)40)34-29(37)27-24(32)14-22-16-36(10-8-23(22)28(27)33)30(38)21-7-6-19-9-11-43-26(19)15-21;30-22-12-20-14-33(28(36)19-5-4-18-7-9-39-24(18)13-19)8-6-21(20)26(31)25(22)27(35)32-23(29(37)38)11-16-2-1-3-17(10-16)15-34;1-41(38,39)23-7-6-18(40-23)12-22(28(36)37)32-26(34)24-20(29)10-17-14-33(9-8-19(17)25(24)30)27(35)21-11-15-4-2-3-5-16(15)13-31-21;28-18-12-16-14-32(22(34)8-7-15-4-1-2-5-20(15)33)10-9-17(16)24(29)23(18)26(36)31-19(27(37)38)13-30-25(35)21-6-3-11-39-21;1-40(37,38)21-5-4-16(39-21)10-20(26(35)36)30-24(33)22-18(27)8-15-12-32(7-6-17(15)23(22)28)25(34)13-2-3-14-11-29-31-19(14)9-13;1-38(35,36)28-8-2-3-19(25(33)34)29-23(31)21-18(26)11-16-13-30(9-6-17(16)22(21)27)24(32)15-5-4-14-7-10-37-20(14)12-15;1-12-4-5-18(36-12)23(32)29-7-6-14-13(11-29)9-15(25)19(20(14)26)22(31)28-16(24(33)34)10-27-21(30)17-3-2-8-35-17/h3-7,9,11-12,14-15,17,25,35H,8,10,13,16H2,1-2H3,(H,34,37)(H,39,40);1-5,7,9-10,12-13,23,34H,6,8,11,14-15H2,(H,32,35)(H,37,38);2-7,10-11,13,22H,8-9,12,14H2,1H3,(H,32,34)(H,36,37);1-8,11-12,19,33H,9-10,13-14H2,(H,30,35)(H,31,36)(H,37,38);2-5,8-9,11,20H,6-7,10,12H2,1H3,(H,29,31)(H,30,33)(H,35,36);4-5,7,10-12,19,28H,2-3,6,8-9,13H2,1H3,(H,29,31)(H,33,34);2-5,8-9,16H,6-7,10-11H2,1H3,(H,27,30)(H,28,31)(H,33,34)/b;;;8-7+;;;/t17?,25-;23-;22-;19-;20-;19-;16-/m0000000/s1
InChIKeyBPNBOVFNYXGJRY-XRCYXGHFSA-N
XLogP29.14
TPSA973.52 Ų
H-Bond Donors21
H-Bond Acceptors43
Rotatable Bonds54
Heavy Atoms277
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004185.34
LogP ≤ 529.14
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1043

Analyze (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(hydroxymethyl)phenyl]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[1-(methanesulfonamido)ethyl]phenyl]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-5-(methanesulfonamido)pentanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-methylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(hydroxymethyl)phenyl]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[1-(methanesulfonamido)ethyl]phenyl]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-5-(methanesulfonamido)pentanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-methylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?
The IUPAC name of (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(hydroxymethyl)phenyl]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[1-(methanesulfonamido)ethyl]phenyl]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-5-(methanesulfonamido)pentanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-methylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid (CID 157421989) is (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(hydroxymethyl)phenyl]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[1-(methanesulfonamido)ethyl]phenyl]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-5-(methanesulfonamido)pentanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-methylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(hydroxymethyl)phenyl]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[1-(methanesulfonamido)ethyl]phenyl]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-5-(methanesulfonamido)pentanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-methylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?
The canonical SMILES for (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(hydroxymethyl)phenyl]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[1-(methanesulfonamido)ethyl]phenyl]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-5-(methanesulfonamido)pentanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-methylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid is CC(NS(C)(=O)=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1.CS(=O)(=O)NCCC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)O.CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4ccccc4cn2)C3)C(=O)O)o1.CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4cn[nH]c4c2)C3)C(=O)O)o1.Cc1ccc(C(=O)N2CCc3c(cc(Cl)c(C(=O)N[C@@H](CNC(=O)c4cccs4)C(=O)O)c3Cl)C2)s1.O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)/C=C/c1ccccc1O)C2)C(=O)O)c1cccs1.O=C(N[C@@H](Cc1cccc(CO)c1)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2.
What is the InChIKey of (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(hydroxymethyl)phenyl]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[1-(methanesulfonamido)ethyl]phenyl]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-5-(methanesulfonamido)pentanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-methylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?
The InChIKey is BPNBOVFNYXGJRY-XRCYXGHFSA-N. The full InChI is InChI=1S/C31H29Cl2N3O7S.C29H24Cl2N2O6.C28H23Cl2N3O7S.C27H23Cl2N3O6S.C26H22Cl2N4O7S.C25H25Cl2N3O7S.C24H21Cl2N3O5S2/c1-17(35-44(2,41)42)20-5-3-4-18(12-20)13-25(31(39)40)34-29(37)27-24(32)14-22-16-36(10-8-23(22)28(27)33)30(38)21-7-6-19-9-11-43-26(19)15-21;30-22-12-20-14-33(28(36)19-5-4-18-7-9-39-24(18)13-19)8-6-21(20)26(31)25(22)27(35)32-23(29(37)38)11-16-2-1-3-17(10-16)15-34;1-41(38,39)23-7-6-18(40-23)12-22(28(36)37)32-26(34)24-20(29)10-17-14-33(9-8-19(17)25(24)30)27(35)21-11-15-4-2-3-5-16(15)13-31-21;28-18-12-16-14-32(22(34)8-7-15-4-1-2-5-20(15)33)10-9-17(16)24(29)23(18)26(36)31-19(27(37)38)13-30-25(35)21-6-3-11-39-21;1-40(37,38)21-5-4-16(39-21)10-20(26(35)36)30-24(33)22-18(27)8-15-12-32(7-6-17(15)23(22)28)25(34)13-2-3-14-11-29-31-19(14)9-13;1-38(35,36)28-8-2-3-19(25(33)34)29-23(31)21-18(26)11-16-13-30(9-6-17(16)22(21)27)24(32)15-5-4-14-7-10-37-20(14)12-15;1-12-4-5-18(36-12)23(32)29-7-6-14-13(11-29)9-15(25)19(20(14)26)22(31)28-16(24(33)34)10-27-21(30)17-3-2-8-35-17/h3-7,9,11-12,14-15,17,25,35H,8,10,13,16H2,1-2H3,(H,34,37)(H,39,40);1-5,7,9-10,12-13,23,34H,6,8,11,14-15H2,(H,32,35)(H,37,38);2-7,10-11,13,22H,8-9,12,14H2,1H3,(H,32,34)(H,36,37);1-8,11-12,19,33H,9-10,13-14H2,(H,30,35)(H,31,36)(H,37,38);2-5,8-9,11,20H,6-7,10,12H2,1H3,(H,29,31)(H,30,33)(H,35,36);4-5,7,10-12,19,28H,2-3,6,8-9,13H2,1H3,(H,29,31)(H,33,34);2-5,8-9,16H,6-7,10-11H2,1H3,(H,27,30)(H,28,31)(H,33,34)/b;;;8-7+;;;/t17?,25-;23-;22-;19-;20-;19-;16-/m0000000/s1.
What are the key properties of (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(hydroxymethyl)phenyl]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[1-(methanesulfonamido)ethyl]phenyl]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-5-(methanesulfonamido)pentanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-methylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?
(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(hydroxymethyl)phenyl]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[1-(methanesulfonamido)ethyl]phenyl]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-5-(methanesulfonamido)pentanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-methylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid has a molecular weight of 4185.34 g/mol, XLogP of 29.14, 54 rotatable bonds, 21 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(hydroxymethyl)phenyl]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[1-(methanesulfonamido)ethyl]phenyl]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-5-(methanesulfonamido)pentanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-methylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid is sourced from PubChem (CID 157421989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).