(2S)-3-[3-(1-acetamidoethyl)phenyl]-2-[[2-(1-benzofuran-6-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-(5-methyl-4-methylsulfonylfuran-2-yl)propanoic acid;(2S)-3-[[(cyanoamino)-[2-hydroxyethyl(propyl)amino]methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[1-(cyanoamino)pentylideneamino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid

C142H144Cl10N22O30S — CID 163916094

About (2S)-3-[3-(1-acetamidoethyl)phenyl]-2-[[2-(1-benzofuran-6-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-(5-methyl-4-methylsulfonylfuran-2-yl)propanoic acid;(2S)-3-[[(cyanoamino)-[2-hydroxyethyl(propyl)amino]methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[1-(cyanoamino)pentylideneamino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid

(2S)-3-[3-(1-acetamidoethyl)phenyl]-2-[[2-(1-benzofuran-6-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-(5-methyl-4-methylsulfonylfuran-2-yl)propanoic acid;(2S)-3-[[(cyanoamino)-[2-hydroxyethyl(propyl)amino]methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[1-(cyanoamino)pentylideneamino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid (PubChem CID 163916094) has the molecular formula C142H144Cl10N22O30S and a molecular weight of 3025.43 g/mol. Its IUPAC name is (2S)-3-[3-(1-acetamidoethyl)phenyl]-2-[[2-(1-benzofuran-6-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-(5-methyl-4-methylsulfonylfuran-2-yl)propanoic acid;(2S)-3-[[(cyanoamino)-[2-hydroxyethyl(propyl)amino]methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[1-(cyanoamino)pentylideneamino]-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)-3-[3-(1-acetamidoethyl)phenyl]-2-[[2-(1-benzofuran-6-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-(5-methyl-4-methylsulfonylfuran-2-yl)propanoic acid;(2S)-3-[[(cyanoamino)-[2-hydroxyethyl(propyl)amino]methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[1-(cyanoamino)pentylideneamino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
• PubChem CID: 163916094
• Molecular Formula: C142H144Cl10N22O30S
• Molecular Weight: 3025.43 g/mol
• Exact Mass: 3018.70
• IUPAC Name: (2S)-3-[3-(1-acetamidoethyl)phenyl]-2-[[2-(1-benzofuran-6-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-(5-methyl-4-methylsulfonylfuran-2-yl)propanoic acid;(2S)-3-[[(cyanoamino)-[2-hydroxyethyl(propyl)amino]methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[1-(cyanoamino)pentylideneamino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
• SMILES: CC(=O)NC(C)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1.CCCC/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(CCC(O)c1cccc(O)c1)C2)C(=O)O)NC#N.CCCN(CCO)/C(=N/C[C@H](NC(=O)c1c(Cl)cc(CCC(O)c2cccc(O)c2)cc1Cl)C(=O)O)NC#N.C[C@H]1CCN(/C(=N/C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4cccnc4o2)C3)C(=O)O)NC#N)C1.Cc1oc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)cc1S(C)(=O)=O
• InChI: InChI=1S/C32H29Cl2N3O6.C28H27Cl2N7O5.C28H33Cl2N5O5.C28H24Cl2N2O8S.C26H31Cl2N5O6/c1-17(35-18(2)38)21-5-3-4-19(12-21)13-26(32(41)42)36-30(39)28-25(33)14-23-16-37(10-8-24(23)29(28)34)31(40)22-7-6-20-9-11-43-27(20)15-22;1-15-4-7-37(12-15)28(34-14-31)33-11-20(27(40)41)35-24(38)22-19(29)9-17-13-36(8-5-18(17)23(22)30)26(39)21-10-16-3-2-6-32-25(16)42-21;1-2-3-7-24(33-16-31)32-14-22(28(39)40)34-27(38)25-21(29)13-18-15-35(10-8-20(18)26(25)30)11-9-23(37)17-5-4-6-19(36)12-17;1-14-23(41(2,37)38)12-18(40-14)11-21(28(35)36)31-26(33)24-20(29)9-17-13-32(7-5-19(17)25(24)30)27(34)16-4-3-15-6-8-39-22(15)10-16;1-2-8-33(9-10-34)26(31-15-29)30-14-21(25(38)39)32-24(37)23-19(27)11-16(12-20(23)28)6-7-22(36)17-4-3-5-18(35)13-17/h3-7,9,11-12,14-15,17,26H,8,10,13,16H2,1-2H3,(H,35,38)(H,36,39)(H,41,42);2-3,6,9-10,15,20H,4-5,7-8,11-13H2,1H3,(H,33,34)(H,35,38)(H,40,41);4-6,12-13,22-23,36-37H,2-3,7-11,14-15H2,1H3,(H,32,33)(H,34,38)(H,39,40);3-4,6,8-10,12,21H,5,7,11,13H2,1-2H3,(H,31,33)(H,35,36);3-5,11-13,21-22,34-36H,2,6-10,14H2,1H3,(H,30,31)(H,32,37)(H,38,39)/t17?,26-;15-,20-;22-,23?;21-;21-,22?/m00000/s1
• InChIKey: QWJDVFFYPKDSRJ-MURKMAAPSA-N
• XLogP: 20.22
• TPSA: 777.03 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 33
• Rotatable Bonds: 46
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3025.43
LogP ≤ 5	20.22
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	33

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-(1-acetamidoethyl)phenyl]-2-[[2-(1-benzofuran-6-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-(5-methyl-4-methylsulfonylfuran-2-yl)propanoic acid;(2S)-3-[[(cyanoamino)-[2-hydroxyethyl(propyl)amino]methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[1-(cyanoamino)pentylideneamino]-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)-3-[3-(1-acetamidoethyl)phenyl]-2-[[2-(1-benzofuran-6-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-(5-methyl-4-methylsulfonylfuran-2-yl)propanoic acid;(2S)-3-[[(cyanoamino)-[2-hydroxyethyl(propyl)amino]methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[1-(cyanoamino)pentylideneamino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid (CID 163916094) is (2S)-3-[3-(1-acetamidoethyl)phenyl]-2-[[2-(1-benzofuran-6-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-(5-methyl-4-methylsulfonylfuran-2-yl)propanoic acid;(2S)-3-[[(cyanoamino)-[2-hydroxyethyl(propyl)amino]methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[1-(cyanoamino)pentylideneamino]-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)-3-[3-(1-acetamidoethyl)phenyl]-2-[[2-(1-benzofuran-6-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-(5-methyl-4-methylsulfonylfuran-2-yl)propanoic acid;(2S)-3-[[(cyanoamino)-[2-hydroxyethyl(propyl)amino]methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[1-(cyanoamino)pentylideneamino]-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)-3-[3-(1-acetamidoethyl)phenyl]-2-[[2-(1-benzofuran-6-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-(5-methyl-4-methylsulfonylfuran-2-yl)propanoic acid;(2S)-3-[[(cyanoamino)-[2-hydroxyethyl(propyl)amino]methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[1-(cyanoamino)pentylideneamino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid is CC(=O)NC(C)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1.CCCC/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(CCC(O)c1cccc(O)c1)C2)C(=O)O)NC#N.CCCN(CCO)/C(=N/C[C@H](NC(=O)c1c(Cl)cc(CCC(O)c2cccc(O)c2)cc1Cl)C(=O)O)NC#N.C[C@H]1CCN(/C(=N/C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4cccnc4o2)C3)C(=O)O)NC#N)C1.Cc1oc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)cc1S(C)(=O)=O.

What is the InChIKey of (2S)-3-[3-(1-acetamidoethyl)phenyl]-2-[[2-(1-benzofuran-6-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-(5-methyl-4-methylsulfonylfuran-2-yl)propanoic acid;(2S)-3-[[(cyanoamino)-[2-hydroxyethyl(propyl)amino]methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[1-(cyanoamino)pentylideneamino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?

The InChIKey is QWJDVFFYPKDSRJ-MURKMAAPSA-N. The full InChI is InChI=1S/C32H29Cl2N3O6.C28H27Cl2N7O5.C28H33Cl2N5O5.C28H24Cl2N2O8S.C26H31Cl2N5O6/c1-17(35-18(2)38)21-5-3-4-19(12-21)13-26(32(41)42)36-30(39)28-25(33)14-23-16-37(10-8-24(23)29(28)34)31(40)22-7-6-20-9-11-43-27(20)15-22;1-15-4-7-37(12-15)28(34-14-31)33-11-20(27(40)41)35-24(38)22-19(29)9-17-13-36(8-5-18(17)23(22)30)26(39)21-10-16-3-2-6-32-25(16)42-21;1-2-3-7-24(33-16-31)32-14-22(28(39)40)34-27(38)25-21(29)13-18-15-35(10-8-20(18)26(25)30)11-9-23(37)17-5-4-6-19(36)12-17;1-14-23(41(2,37)38)12-18(40-14)11-21(28(35)36)31-26(33)24-20(29)9-17-13-32(7-5-19(17)25(24)30)27(34)16-4-3-15-6-8-39-22(15)10-16;1-2-8-33(9-10-34)26(31-15-29)30-14-21(25(38)39)32-24(37)23-19(27)11-16(12-20(23)28)6-7-22(36)17-4-3-5-18(35)13-17/h3-7,9,11-12,14-15,17,26H,8,10,13,16H2,1-2H3,(H,35,38)(H,36,39)(H,41,42);2-3,6,9-10,15,20H,4-5,7-8,11-13H2,1H3,(H,33,34)(H,35,38)(H,40,41);4-6,12-13,22-23,36-37H,2-3,7-11,14-15H2,1H3,(H,32,33)(H,34,38)(H,39,40);3-4,6,8-10,12,21H,5,7,11,13H2,1-2H3,(H,31,33)(H,35,36);3-5,11-13,21-22,34-36H,2,6-10,14H2,1H3,(H,30,31)(H,32,37)(H,38,39)/t17?,26-;15-,20-;22-,23?;21-;21-,22?/m00000/s1.

What are the key properties of (2S)-3-[3-(1-acetamidoethyl)phenyl]-2-[[2-(1-benzofuran-6-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-(5-methyl-4-methylsulfonylfuran-2-yl)propanoic acid;(2S)-3-[[(cyanoamino)-[2-hydroxyethyl(propyl)amino]methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[1-(cyanoamino)pentylideneamino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?

(2S)-3-[3-(1-acetamidoethyl)phenyl]-2-[[2-(1-benzofuran-6-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-(5-methyl-4-methylsulfonylfuran-2-yl)propanoic acid;(2S)-3-[[(cyanoamino)-[2-hydroxyethyl(propyl)amino]methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[1-(cyanoamino)pentylideneamino]-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 3025.43 g/mol, XLogP of 20.22, 46 rotatable bonds, 19 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3-(1-acetamidoethyl)phenyl]-2-[[2-(1-benzofuran-6-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-(5-methyl-4-methylsulfonylfuran-2-yl)propanoic acid;(2S)-3-[[(cyanoamino)-[2-hydroxyethyl(propyl)amino]methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[1-(cyanoamino)pentylideneamino]-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 163916094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).