(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[1-(cyanoamino)-4-methoxybutylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[1-(cyanoamino)-3-(5-methyl-1,2-oxazol-3-yl)propylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid;(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)-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

C143H139Cl10N27O27 — CID 160606267

IUPAC(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[1-(cyanoamino)-4-methoxybutylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[1-(cyanoamino)-3-(5-methyl-1,2-oxazol-3-yl)propylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid;(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)-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
SMILESCC(C)n1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)n1.COCCC/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccc3o1)C2)C(=O)O)NC#N.C[C@@H]1CCN(/C(=N/C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)NC#N)C1.Cc1cc(CC/C(=N\C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4ccccc4o2)C3)C(=O)O)NC#N)no1.N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(CCC(O)c1cccc(O)c1)C2)C(=O)O)N1CCCC1
InChIInChI=1S/C30H26Cl2N6O6.C29H28Cl2N6O5.C28H32Cl2N6O5.C28H27Cl2N5O6.C28H26Cl2N4O5/c1-16-10-19(37-44-16)6-7-25(35-15-33)34-13-22(30(41)42)36-28(39)26-21(31)11-18-14-38(9-8-20(18)27(26)32)29(40)24-12-17-4-2-3-5-23(17)43-24;1-16-4-7-37(13-16)29(34-15-32)33-12-22(28(40)41)35-26(38)24-21(30)10-19-14-36(8-5-20(19)25(24)31)27(39)18-3-2-17-6-9-42-23(17)11-18;29-21-13-18-15-35(11-7-23(38)17-4-3-5-19(37)12-17)10-6-20(18)25(30)24(21)26(39)34-22(27(40)41)14-32-28(33-16-31)36-8-1-2-9-36;1-40-10-4-7-23(33-15-31)32-13-20(28(38)39)34-26(36)24-19(29)11-17-14-35(9-8-18(17)25(24)30)27(37)22-12-16-5-2-3-6-21(16)41-22;1-15(2)34-9-5-19(32-34)13-22(28(37)38)31-26(35)24-21(29)11-18-14-33(8-6-20(18)25(24)30)27(36)17-4-3-16-7-10-39-23(16)12-17/h2-5,10-12,22H,6-9,13-14H2,1H3,(H,34,35)(H,36,39)(H,41,42);2-3,6,9-11,16,22H,4-5,7-8,12-14H2,1H3,(H,33,34)(H,35,38)(H,40,41);3-5,12-13,22-23,37-38H,1-2,6-11,14-15H2,(H,32,33)(H,34,39)(H,40,41);2-3,5-6,11-12,20H,4,7-10,13-14H2,1H3,(H,32,33)(H,34,36)(H,38,39);3-5,7,9-12,15,22H,6,8,13-14H2,1-2H3,(H,31,35)(H,37,38)/t22-;16-,22+;22-,23?;20-;22-/m01000/s1
InChIKeyREXGSRNKKCFUND-JMNSQWBJSA-N
MW3022.38 g/mol
LogP20.45
Rot. Bonds41

About (2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[1-(cyanoamino)-4-methoxybutylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[1-(cyanoamino)-3-(5-methyl-1,2-oxazol-3-yl)propylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid;(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)-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-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[1-(cyanoamino)-4-methoxybutylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[1-(cyanoamino)-3-(5-methyl-1,2-oxazol-3-yl)propylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid;(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)-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 (PubChem CID 160606267) has the molecular formula C143H139Cl10N27O27 and a molecular weight of 3022.38 g/mol. Its IUPAC name is (2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[1-(cyanoamino)-4-methoxybutylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[1-(cyanoamino)-3-(5-methyl-1,2-oxazol-3-yl)propylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid;(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)-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.

Molecular Properties

Compound Name(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[1-(cyanoamino)-4-methoxybutylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[1-(cyanoamino)-3-(5-methyl-1,2-oxazol-3-yl)propylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid;(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)-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
PubChem CID160606267
Molecular FormulaC143H139Cl10N27O27
Molecular Weight3022.38 g/mol
Exact Mass3015.72
IUPAC Name(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[1-(cyanoamino)-4-methoxybutylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[1-(cyanoamino)-3-(5-methyl-1,2-oxazol-3-yl)propylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid;(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)-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
SMILESCC(C)n1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)n1.COCCC/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccc3o1)C2)C(=O)O)NC#N.C[C@@H]1CCN(/C(=N/C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)NC#N)C1.Cc1cc(CC/C(=N\C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4ccccc4o2)C3)C(=O)O)NC#N)no1.N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(CCC(O)c1cccc(O)c1)C2)C(=O)O)N1CCCC1
InChIInChI=1S/C30H26Cl2N6O6.C29H28Cl2N6O5.C28H32Cl2N6O5.C28H27Cl2N5O6.C28H26Cl2N4O5/c1-16-10-19(37-44-16)6-7-25(35-15-33)34-13-22(30(41)42)36-28(39)26-21(31)11-18-14-38(9-8-20(18)27(26)32)29(40)24-12-17-4-2-3-5-23(17)43-24;1-16-4-7-37(13-16)29(34-15-32)33-12-22(28(40)41)35-26(38)24-21(30)10-19-14-36(8-5-20(19)25(24)31)27(39)18-3-2-17-6-9-42-23(17)11-18;29-21-13-18-15-35(11-7-23(38)17-4-3-5-19(37)12-17)10-6-20(18)25(30)24(21)26(39)34-22(27(40)41)14-32-28(33-16-31)36-8-1-2-9-36;1-40-10-4-7-23(33-15-31)32-13-20(28(38)39)34-26(36)24-19(29)11-17-14-35(9-8-18(17)25(24)30)27(37)22-12-16-5-2-3-6-21(16)41-22;1-15(2)34-9-5-19(32-34)13-22(28(37)38)31-26(35)24-21(29)11-18-14-33(8-6-20(18)25(24)30)27(36)17-4-3-16-7-10-39-23(16)12-17/h2-5,10-12,22H,6-9,13-14H2,1H3,(H,34,35)(H,36,39)(H,41,42);2-3,6,9-11,16,22H,4-5,7-8,12-14H2,1H3,(H,33,34)(H,35,38)(H,40,41);3-5,12-13,22-23,37-38H,1-2,6-11,14-15H2,(H,32,33)(H,34,39)(H,40,41);2-3,5-6,11-12,20H,4,7-10,13-14H2,1H3,(H,32,33)(H,34,36)(H,38,39);3-5,7,9-12,15,22H,6,8,13-14H2,1-2H3,(H,31,35)(H,37,38)/t22-;16-,22+;22-,23?;20-;22-/m01000/s1
InChIKeyREXGSRNKKCFUND-JMNSQWBJSA-N
XLogP20.45
TPSA761.78 Ų
H-Bond Donors16
H-Bond Acceptors34
Rotatable Bonds41
Heavy Atoms207
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003022.38
LogP ≤ 520.45
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

Analyze (2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[1-(cyanoamino)-4-methoxybutylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[1-(cyanoamino)-3-(5-methyl-1,2-oxazol-3-yl)propylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid;(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)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[1-(cyanoamino)-4-methoxybutylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[1-(cyanoamino)-3-(5-methyl-1,2-oxazol-3-yl)propylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid;(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)-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?
The IUPAC name of (2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[1-(cyanoamino)-4-methoxybutylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[1-(cyanoamino)-3-(5-methyl-1,2-oxazol-3-yl)propylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid;(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)-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 (CID 160606267) is (2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[1-(cyanoamino)-4-methoxybutylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[1-(cyanoamino)-3-(5-methyl-1,2-oxazol-3-yl)propylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid;(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)-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.
What is the SMILES notation for (2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[1-(cyanoamino)-4-methoxybutylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[1-(cyanoamino)-3-(5-methyl-1,2-oxazol-3-yl)propylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid;(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)-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?
The canonical SMILES for (2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[1-(cyanoamino)-4-methoxybutylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[1-(cyanoamino)-3-(5-methyl-1,2-oxazol-3-yl)propylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid;(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)-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 is CC(C)n1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)n1.COCCC/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccc3o1)C2)C(=O)O)NC#N.C[C@@H]1CCN(/C(=N/C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)NC#N)C1.Cc1cc(CC/C(=N\C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4ccccc4o2)C3)C(=O)O)NC#N)no1.N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(CCC(O)c1cccc(O)c1)C2)C(=O)O)N1CCCC1.
What is the InChIKey of (2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[1-(cyanoamino)-4-methoxybutylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[1-(cyanoamino)-3-(5-methyl-1,2-oxazol-3-yl)propylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid;(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)-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?
The InChIKey is REXGSRNKKCFUND-JMNSQWBJSA-N. The full InChI is InChI=1S/C30H26Cl2N6O6.C29H28Cl2N6O5.C28H32Cl2N6O5.C28H27Cl2N5O6.C28H26Cl2N4O5/c1-16-10-19(37-44-16)6-7-25(35-15-33)34-13-22(30(41)42)36-28(39)26-21(31)11-18-14-38(9-8-20(18)27(26)32)29(40)24-12-17-4-2-3-5-23(17)43-24;1-16-4-7-37(13-16)29(34-15-32)33-12-22(28(40)41)35-26(38)24-21(30)10-19-14-36(8-5-20(19)25(24)31)27(39)18-3-2-17-6-9-42-23(17)11-18;29-21-13-18-15-35(11-7-23(38)17-4-3-5-19(37)12-17)10-6-20(18)25(30)24(21)26(39)34-22(27(40)41)14-32-28(33-16-31)36-8-1-2-9-36;1-40-10-4-7-23(33-15-31)32-13-20(28(38)39)34-26(36)24-19(29)11-17-14-35(9-8-18(17)25(24)30)27(37)22-12-16-5-2-3-6-21(16)41-22;1-15(2)34-9-5-19(32-34)13-22(28(37)38)31-26(35)24-21(29)11-18-14-33(8-6-20(18)25(24)30)27(36)17-4-3-16-7-10-39-23(16)12-17/h2-5,10-12,22H,6-9,13-14H2,1H3,(H,34,35)(H,36,39)(H,41,42);2-3,6,9-11,16,22H,4-5,7-8,12-14H2,1H3,(H,33,34)(H,35,38)(H,40,41);3-5,12-13,22-23,37-38H,1-2,6-11,14-15H2,(H,32,33)(H,34,39)(H,40,41);2-3,5-6,11-12,20H,4,7-10,13-14H2,1H3,(H,32,33)(H,34,36)(H,38,39);3-5,7,9-12,15,22H,6,8,13-14H2,1-2H3,(H,31,35)(H,37,38)/t22-;16-,22+;22-,23?;20-;22-/m01000/s1.
What are the key properties of (2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[1-(cyanoamino)-4-methoxybutylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[1-(cyanoamino)-3-(5-methyl-1,2-oxazol-3-yl)propylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid;(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)-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-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[1-(cyanoamino)-4-methoxybutylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[1-(cyanoamino)-3-(5-methyl-1,2-oxazol-3-yl)propylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid;(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)-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 has a molecular weight of 3022.38 g/mol, XLogP of 20.45, 41 rotatable bonds, 16 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[1-(cyanoamino)-4-methoxybutylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[1-(cyanoamino)-3-(5-methyl-1,2-oxazol-3-yl)propylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid;(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)-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 is sourced from PubChem (CID 160606267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).