(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[2-(1-benzothiophene-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-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

C141H128Cl10FN15O34S5 — CID 158761628

IUPAC(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[2-(1-benzothiophene-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-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
SMILESCS(=O)(=O)N1CCC=C(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4c(c2)OCC4)C3)C(=O)O)C1.CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)o1.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)/C=C/c2cc(F)ccc2O)C3)C(=O)O)c1.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4c(c2)OCC4)C3)C(=O)O)c1.N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccc3s1)C2)C(=O)O)N1CC[C@H](O)C1
InChIInChI=1S/C29H25Cl2FN2O7S.C29H26Cl2N2O7S.C28H26Cl2N6O5S.C28H29Cl2N3O7S.C27H22Cl2N2O8S/c1-42(40,41)20-4-2-3-16(11-20)12-23(29(38)39)33-28(37)26-22(30)14-18-15-34(10-9-21(18)27(26)31)25(36)8-5-17-13-19(32)6-7-24(17)35;1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18;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;1-41(38,39)33-8-2-3-16(14-33)11-22(28(36)37)31-26(34)24-21(29)12-19-15-32(9-6-20(19)25(24)30)27(35)18-5-4-17-7-10-40-23(17)13-18;1-40(36,37)22-5-4-17(39-22)12-20(27(34)35)30-25(32)23-19(28)10-16-13-31(8-6-18(16)24(23)29)26(33)15-3-2-14-7-9-38-21(14)11-15/h2-8,11,13-14,23,35H,9-10,12,15H2,1H3,(H,33,37)(H,38,39);2-6,11,13-14,23H,7-10,12,15H2,1H3,(H,32,34)(H,36,37);1-4,9-10,17,20,37H,5-8,11-13H2,(H,32,33)(H,34,38)(H,40,41);3-5,12-13,22H,2,6-11,14-15H2,1H3,(H,31,34)(H,36,37);2-5,7,9-11,20H,6,8,12-13H2,1H3,(H,30,32)(H,34,35)/b8-5+;;;;/t2*23-;17-,20-;22-;20-/m00000/s1
InChIKeyIOTAAKQWGLTOJG-UEJXDVGCSA-N
MW3110.51 g/mol
LogP18.96
Rot. Bonds35

About (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[2-(1-benzothiophene-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-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[2-(1-benzothiophene-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-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (PubChem CID 158761628) has the molecular formula C141H128Cl10FN15O34S5 and a molecular weight of 3110.51 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-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[2-(1-benzothiophene-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-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)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-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[2-(1-benzothiophene-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-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
PubChem CID158761628
Molecular FormulaC141H128Cl10FN15O34S5
Molecular Weight3110.51 g/mol
Exact Mass3103.42
IUPAC Name(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[2-(1-benzothiophene-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-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
SMILESCS(=O)(=O)N1CCC=C(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4c(c2)OCC4)C3)C(=O)O)C1.CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)o1.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)/C=C/c2cc(F)ccc2O)C3)C(=O)O)c1.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4c(c2)OCC4)C3)C(=O)O)c1.N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccc3s1)C2)C(=O)O)N1CC[C@H](O)C1
InChIInChI=1S/C29H25Cl2FN2O7S.C29H26Cl2N2O7S.C28H26Cl2N6O5S.C28H29Cl2N3O7S.C27H22Cl2N2O8S/c1-42(40,41)20-4-2-3-16(11-20)12-23(29(38)39)33-28(37)26-22(30)14-18-15-34(10-9-21(18)27(26)31)25(36)8-5-17-13-19(32)6-7-24(17)35;1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18;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;1-41(38,39)33-8-2-3-16(14-33)11-22(28(36)37)31-26(34)24-21(29)12-19-15-32(9-6-20(19)25(24)30)27(35)18-5-4-17-7-10-40-23(17)13-18;1-40(36,37)22-5-4-17(39-22)12-20(27(34)35)30-25(32)23-19(28)10-16-13-31(8-6-18(16)24(23)29)26(33)15-3-2-14-7-9-38-21(14)11-15/h2-8,11,13-14,23,35H,9-10,12,15H2,1H3,(H,33,37)(H,38,39);2-6,11,13-14,23H,7-10,12,15H2,1H3,(H,32,34)(H,36,37);1-4,9-10,17,20,37H,5-8,11-13H2,(H,32,33)(H,34,38)(H,40,41);3-5,12-13,22H,2,6-11,14-15H2,1H3,(H,31,34)(H,36,37);2-5,7,9-11,20H,6,8,12-13H2,1H3,(H,30,32)(H,34,35)/b8-5+;;;;/t2*23-;17-,20-;22-;20-/m00000/s1
InChIKeyIOTAAKQWGLTOJG-UEJXDVGCSA-N
XLogP18.96
TPSA709.97 Ų
H-Bond Donors13
H-Bond Acceptors32
Rotatable Bonds35
Heavy Atoms206
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003110.51
LogP ≤ 518.96
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[2-(1-benzothiophene-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-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoyl]-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

Related Compounds

(2S)-2-[[4-[3-(1-benzofuran-6-yl)propanoyl]-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[2-(1-benzothiophene-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-(3-chlorophenyl)-3-hydroxypropyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[1,3-dichloro-6-[3-(furan-2-yl)propanoyl]naphthalene-2-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid
CID 158669605
(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-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-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid
CID 163850727
2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 73155654
(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-(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-(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-(methyl-methylidene-oxo-λ6-sulfanyl)furan-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-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid
CID 159261149
(2S)-2-[[2-(1-benzothiophene-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid
CID 122466591
(2S)-3-amino-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methylidenecyanamide
CID 161268481
(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 140637933
(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]-5-(methanesulfonamido)pentanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(2,2-dimethylhydrazinyl)-(methanesulfonamido)methylidene]amino]propanoic 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-(1H-indole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)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 158288787
(2S)-2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[5-(methyl-methylidene-oxo-λ6-sulfanyl)furan-2-yl]propanoic acid
CID 159183211
benzyl 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate
CID 75038797
benzyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate
CID 44514948
(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-propan-2-ylpyrazol-3-yl)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)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-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-(methyl-methylidene-oxo-λ6-sulfanyl)furan-2-yl]propanoic acid
CID 163544759

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-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[2-(1-benzothiophene-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-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)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-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[2-(1-benzothiophene-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-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (CID 158761628) is (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[2-(1-benzothiophene-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-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)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-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[2-(1-benzothiophene-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-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)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-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[2-(1-benzothiophene-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-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is CS(=O)(=O)N1CCC=C(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4c(c2)OCC4)C3)C(=O)O)C1.CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)o1.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)/C=C/c2cc(F)ccc2O)C3)C(=O)O)c1.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4c(c2)OCC4)C3)C(=O)O)c1.N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccc3s1)C2)C(=O)O)N1CC[C@H](O)C1.
What is the InChIKey of (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[2-(1-benzothiophene-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-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?
The InChIKey is IOTAAKQWGLTOJG-UEJXDVGCSA-N. The full InChI is InChI=1S/C29H25Cl2FN2O7S.C29H26Cl2N2O7S.C28H26Cl2N6O5S.C28H29Cl2N3O7S.C27H22Cl2N2O8S/c1-42(40,41)20-4-2-3-16(11-20)12-23(29(38)39)33-28(37)26-22(30)14-18-15-34(10-9-21(18)27(26)31)25(36)8-5-17-13-19(32)6-7-24(17)35;1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18;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;1-41(38,39)33-8-2-3-16(14-33)11-22(28(36)37)31-26(34)24-21(29)12-19-15-32(9-6-20(19)25(24)30)27(35)18-5-4-17-7-10-40-23(17)13-18;1-40(36,37)22-5-4-17(39-22)12-20(27(34)35)30-25(32)23-19(28)10-16-13-31(8-6-18(16)24(23)29)26(33)15-3-2-14-7-9-38-21(14)11-15/h2-8,11,13-14,23,35H,9-10,12,15H2,1H3,(H,33,37)(H,38,39);2-6,11,13-14,23H,7-10,12,15H2,1H3,(H,32,34)(H,36,37);1-4,9-10,17,20,37H,5-8,11-13H2,(H,32,33)(H,34,38)(H,40,41);3-5,12-13,22H,2,6-11,14-15H2,1H3,(H,31,34)(H,36,37);2-5,7,9-11,20H,6,8,12-13H2,1H3,(H,30,32)(H,34,35)/b8-5+;;;;/t2*23-;17-,20-;22-;20-/m00000/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-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[2-(1-benzothiophene-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-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?
(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[2-(1-benzothiophene-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-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid has a molecular weight of 3110.51 g/mol, XLogP of 18.96, 35 rotatable bonds, 13 hydrogen bond donors, and 32 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-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[2-(1-benzothiophene-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-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 158761628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).