(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-fluoro-5-methylsulfonylphenyl)propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfinyl-3-pyridinyl)propanoic acid;(2S)-2-[(2-benzyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-[2-(3-chlorophenyl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid

C135H115Cl11FN15O26S5 — CID 157179651

IUPAC(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-fluoro-5-methylsulfonylphenyl)propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfinyl-3-pyridinyl)propanoic acid;(2S)-2-[(2-benzyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-[2-(3-chlorophenyl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
SMILESCS(=O)(=O)c1cc(F)cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1.CS(=O)c1cncc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1.O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)Cc1cccc(Cl)c1)C2)C(=O)O)c1cccs1.O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(Cc1ccc3cc[nH]c3c1)C2)C(=O)O)c1cccs1.O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(Cc1ccccc1)C2)C(=O)O)c1cccs1
InChIInChI=1S/C29H23Cl2FN2O7S.C28H23Cl2N3O6S.C27H24Cl2N4O4S.C26H22Cl3N3O5S.C25H23Cl2N3O4S/c1-42(39,40)20-9-15(8-19(32)13-20)10-23(29(37)38)33-27(35)25-22(30)11-18-14-34(6-4-21(18)26(25)31)28(36)17-3-2-16-5-7-41-24(16)12-17;1-40(38)19-8-15(12-31-13-19)9-22(28(36)37)32-26(34)24-21(29)10-18-14-33(6-4-20(18)25(24)30)27(35)17-3-2-16-5-7-39-23(16)11-17;28-19-11-17-14-33(13-15-3-4-16-5-7-30-20(16)10-15)8-6-18(17)24(29)23(19)26(35)32-21(27(36)37)12-31-25(34)22-2-1-9-38-22;27-16-4-1-3-14(9-16)10-21(33)32-7-6-17-15(13-32)11-18(28)22(23(17)29)25(35)31-19(26(36)37)12-30-24(34)20-5-2-8-38-20;26-18-11-16-14-30(13-15-5-2-1-3-6-15)9-8-17(16)22(27)21(18)24(32)29-19(25(33)34)12-28-23(31)20-7-4-10-35-20/h2-3,5,7-9,11-13,23H,4,6,10,14H2,1H3,(H,33,35)(H,37,38);2-3,5,7-8,10-13,22H,4,6,9,14H2,1H3,(H,32,34)(H,36,37);1-5,7,9-11,21,30H,6,8,12-14H2,(H,31,34)(H,32,35)(H,36,37);1-5,8-9,11,19H,6-7,10,12-13H2,(H,30,34)(H,31,35)(H,36,37);1-7,10-11,19H,8-9,12-14H2,(H,28,31)(H,29,32)(H,33,34)/t23-;22-,40?;21-;2*19-/m00000/s1
InChIKeyAOKOASKBEDLLJO-WDSWPWFSSA-N
MW2932.80 g/mol
LogP22.78
Rot. Bonds38

About (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-fluoro-5-methylsulfonylphenyl)propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfinyl-3-pyridinyl)propanoic acid;(2S)-2-[(2-benzyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-[2-(3-chlorophenyl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indol-6-ylmethyl)-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-fluoro-5-methylsulfonylphenyl)propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfinyl-3-pyridinyl)propanoic acid;(2S)-2-[(2-benzyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-[2-(3-chlorophenyl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid (PubChem CID 157179651) has the molecular formula C135H115Cl11FN15O26S5 and a molecular weight of 2932.80 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-fluoro-5-methylsulfonylphenyl)propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfinyl-3-pyridinyl)propanoic acid;(2S)-2-[(2-benzyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-[2-(3-chlorophenyl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indol-6-ylmethyl)-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-fluoro-5-methylsulfonylphenyl)propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfinyl-3-pyridinyl)propanoic acid;(2S)-2-[(2-benzyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-[2-(3-chlorophenyl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
PubChem CID157179651
Molecular FormulaC135H115Cl11FN15O26S5
Molecular Weight2932.80 g/mol
Exact Mass2925.33
IUPAC Name(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-fluoro-5-methylsulfonylphenyl)propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfinyl-3-pyridinyl)propanoic acid;(2S)-2-[(2-benzyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-[2-(3-chlorophenyl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
SMILESCS(=O)(=O)c1cc(F)cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1.CS(=O)c1cncc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1.O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)Cc1cccc(Cl)c1)C2)C(=O)O)c1cccs1.O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(Cc1ccc3cc[nH]c3c1)C2)C(=O)O)c1cccs1.O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(Cc1ccccc1)C2)C(=O)O)c1cccs1
InChIInChI=1S/C29H23Cl2FN2O7S.C28H23Cl2N3O6S.C27H24Cl2N4O4S.C26H22Cl3N3O5S.C25H23Cl2N3O4S/c1-42(39,40)20-9-15(8-19(32)13-20)10-23(29(37)38)33-27(35)25-22(30)11-18-14-34(6-4-21(18)26(25)31)28(36)17-3-2-16-5-7-41-24(16)12-17;1-40(38)19-8-15(12-31-13-19)9-22(28(36)37)32-26(34)24-21(29)10-18-14-33(6-4-20(18)25(24)30)27(35)17-3-2-16-5-7-39-23(16)11-17;28-19-11-17-14-33(13-15-3-4-16-5-7-30-20(16)10-15)8-6-18(17)24(29)23(19)26(35)32-21(27(36)37)12-31-25(34)22-2-1-9-38-22;27-16-4-1-3-14(9-16)10-21(33)32-7-6-17-15(13-32)11-18(28)22(23(17)29)25(35)31-19(26(36)37)12-30-24(34)20-5-2-8-38-20;26-18-11-16-14-30(13-15-5-2-1-3-6-15)9-8-17(16)22(27)21(18)24(32)29-19(25(33)34)12-28-23(31)20-7-4-10-35-20/h2-3,5,7-9,11-13,23H,4,6,10,14H2,1H3,(H,33,35)(H,37,38);2-3,5,7-8,10-13,22H,4,6,9,14H2,1H3,(H,32,34)(H,36,37);1-5,7,9-11,21,30H,6,8,12-14H2,(H,31,34)(H,32,35)(H,36,37);1-5,8-9,11,19H,6-7,10,12-13H2,(H,30,34)(H,31,35)(H,36,37);1-7,10-11,19H,8-9,12-14H2,(H,28,31)(H,29,32)(H,33,34)/t23-;22-,40?;21-;2*19-/m00000/s1
InChIKeyAOKOASKBEDLLJO-WDSWPWFSSA-N
XLogP22.78
TPSA592.88 Ų
H-Bond Donors14
H-Bond Acceptors27
Rotatable Bonds38
Heavy Atoms193
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002932.80
LogP ≤ 522.78
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1027

Analyze (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-fluoro-5-methylsulfonylphenyl)propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfinyl-3-pyridinyl)propanoic acid;(2S)-2-[(2-benzyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-[2-(3-chlorophenyl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-fluoro-5-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-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[2-(methyl-methylidene-oxo-lambda6-sulfanyl)-3H-pyrrol-5-yl]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-fluorophenyl)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-(3-methylsulfonylphenyl)propanoic acid
CID 157061273
(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-(5-methylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
CID 157104682
(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-lambda6-sulfanyl)phenyl]propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 157156596
(2S)-2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)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-(furan-2-ylmethylcarbamoyl)naphthalene-2-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-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 157160024
azane;(2S)-2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
CID 157228263
(2S)-3-amino-2-[[2-(1-benzothiophene-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[4-(1-benzofuran-6-ylmethylcarbamoyl)-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[1,3-dichloro-6-(furan-2-ylmethylcarbamoyl)naphthalene-2-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(3-hydroxybenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;[(3S)-3-hydroxypyrrolidin-1-yl]methylidenecyanamide
CID 157299588
(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-fluoro-5-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(2-methylsulfonyl-3H-pyrrol-5-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-fluorophenyl)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-(3-methylsulfonylphenyl)propanoic acid
CID 157304439
CID 157331396
CID 157331396
(2S)-3-[[amino-(cyanoamino)methyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-7,7a-dihydro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]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
CID 157332745
(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)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-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-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-[[5,7-dichloro-2-(5-fluoro-1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid
CID 157356267
(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-methylsulfonylhexanoic acid;(2S)-2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[1-[(3S)-3-hydroxypyrrolidin-1-yl]ethenylamino]propanoic acid
CID 157384077
(2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-3-[3-(chloro-methylidene-oxo-lambda6-sulfanyl)phenyl]-2-[[2,6-dichloro-4-[(E)-3-hydroxy-5-(2-hydroxyphenyl)pent-4-enyl]benzoyl]amino]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(methyl-methylidene-oxo-lambda6-sulfanyl)phenyl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[1-(methyl-methylidene-oxo-lambda6-sulfanyl)indol-3-yl]propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)-3-oxopropyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
CID 157387679

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-fluoro-5-methylsulfonylphenyl)propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfinyl-3-pyridinyl)propanoic acid;(2S)-2-[(2-benzyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-[2-(3-chlorophenyl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indol-6-ylmethyl)-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-fluoro-5-methylsulfonylphenyl)propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfinyl-3-pyridinyl)propanoic acid;(2S)-2-[(2-benzyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-[2-(3-chlorophenyl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid (CID 157179651) is (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-fluoro-5-methylsulfonylphenyl)propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfinyl-3-pyridinyl)propanoic acid;(2S)-2-[(2-benzyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-[2-(3-chlorophenyl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indol-6-ylmethyl)-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-fluoro-5-methylsulfonylphenyl)propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfinyl-3-pyridinyl)propanoic acid;(2S)-2-[(2-benzyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-[2-(3-chlorophenyl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indol-6-ylmethyl)-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-fluoro-5-methylsulfonylphenyl)propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfinyl-3-pyridinyl)propanoic acid;(2S)-2-[(2-benzyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-[2-(3-chlorophenyl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid is CS(=O)(=O)c1cc(F)cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1.CS(=O)c1cncc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1.O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)Cc1cccc(Cl)c1)C2)C(=O)O)c1cccs1.O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(Cc1ccc3cc[nH]c3c1)C2)C(=O)O)c1cccs1.O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(Cc1ccccc1)C2)C(=O)O)c1cccs1.
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-fluoro-5-methylsulfonylphenyl)propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfinyl-3-pyridinyl)propanoic acid;(2S)-2-[(2-benzyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-[2-(3-chlorophenyl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?
The InChIKey is AOKOASKBEDLLJO-WDSWPWFSSA-N. The full InChI is InChI=1S/C29H23Cl2FN2O7S.C28H23Cl2N3O6S.C27H24Cl2N4O4S.C26H22Cl3N3O5S.C25H23Cl2N3O4S/c1-42(39,40)20-9-15(8-19(32)13-20)10-23(29(37)38)33-27(35)25-22(30)11-18-14-34(6-4-21(18)26(25)31)28(36)17-3-2-16-5-7-41-24(16)12-17;1-40(38)19-8-15(12-31-13-19)9-22(28(36)37)32-26(34)24-21(29)10-18-14-33(6-4-20(18)25(24)30)27(35)17-3-2-16-5-7-39-23(16)11-17;28-19-11-17-14-33(13-15-3-4-16-5-7-30-20(16)10-15)8-6-18(17)24(29)23(19)26(35)32-21(27(36)37)12-31-25(34)22-2-1-9-38-22;27-16-4-1-3-14(9-16)10-21(33)32-7-6-17-15(13-32)11-18(28)22(23(17)29)25(35)31-19(26(36)37)12-30-24(34)20-5-2-8-38-20;26-18-11-16-14-30(13-15-5-2-1-3-6-15)9-8-17(16)22(27)21(18)24(32)29-19(25(33)34)12-28-23(31)20-7-4-10-35-20/h2-3,5,7-9,11-13,23H,4,6,10,14H2,1H3,(H,33,35)(H,37,38);2-3,5,7-8,10-13,22H,4,6,9,14H2,1H3,(H,32,34)(H,36,37);1-5,7,9-11,21,30H,6,8,12-14H2,(H,31,34)(H,32,35)(H,36,37);1-5,8-9,11,19H,6-7,10,12-13H2,(H,30,34)(H,31,35)(H,36,37);1-7,10-11,19H,8-9,12-14H2,(H,28,31)(H,29,32)(H,33,34)/t23-;22-,40?;21-;2*19-/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-(3-fluoro-5-methylsulfonylphenyl)propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfinyl-3-pyridinyl)propanoic acid;(2S)-2-[(2-benzyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-[2-(3-chlorophenyl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indol-6-ylmethyl)-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-fluoro-5-methylsulfonylphenyl)propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfinyl-3-pyridinyl)propanoic acid;(2S)-2-[(2-benzyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-[2-(3-chlorophenyl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid has a molecular weight of 2932.80 g/mol, XLogP of 22.78, 38 rotatable bonds, 14 hydrogen bond donors, and 27 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-fluoro-5-methylsulfonylphenyl)propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfinyl-3-pyridinyl)propanoic acid;(2S)-2-[(2-benzyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-[2-(3-chlorophenyl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid is sourced from PubChem (CID 157179651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).