(2S)-2-[[2-(1-benzofuran-2-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-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-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)-2-[[2,6-dichloro-4-[(4-chlorophenyl)methylcarbamoyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

C110H98Cl9N17O23S — CID 157187743

About (2S)-2-[[2-(1-benzofuran-2-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-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-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)-2-[[2,6-dichloro-4-[(4-chlorophenyl)methylcarbamoyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

(2S)-2-[[2-(1-benzofuran-2-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-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-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)-2-[[2,6-dichloro-4-[(4-chlorophenyl)methylcarbamoyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (PubChem CID 157187743) has the molecular formula C110H98Cl9N17O23S and a molecular weight of 2377.23 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-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-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)-2-[[2,6-dichloro-4-[(4-chlorophenyl)methylcarbamoyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)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-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-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)-2-[[2,6-dichloro-4-[(4-chlorophenyl)methylcarbamoyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
• PubChem CID: 157187743
• Molecular Formula: C110H98Cl9N17O23S
• Molecular Weight: 2377.23 g/mol
• Exact Mass: 2371.39
• IUPAC Name: (2S)-2-[[2-(1-benzofuran-2-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-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-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)-2-[[2,6-dichloro-4-[(4-chlorophenyl)methylcarbamoyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
• SMILES: CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc(C(=O)NCc3ccc(Cl)cc3)cc2Cl)C(=O)O)c1.C[C@H](O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4ccccc4o2)C3)C(=O)O)c1.N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccc3o1)C2)C(=O)O)N1CCCC1.N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3cccnc3o1)C2)C(=O)O)N1CC[C@H](O)C1
• InChI: InChI=1S/C30H26Cl2N2O6.C28H26Cl2N6O5.C27H25Cl2N7O6.C25H21Cl3N2O6S/c1-16(35)18-7-4-5-17(11-18)12-23(30(38)39)33-28(36)26-22(31)13-20-15-34(10-9-21(20)27(26)32)29(37)25-14-19-6-2-3-8-24(19)40-25;29-19-11-17-14-36(26(38)22-12-16-5-1-2-6-21(16)41-22)10-7-18(17)24(30)23(19)25(37)34-20(27(39)40)13-32-28(33-15-31)35-8-3-4-9-35;28-18-8-15-11-35(25(39)20-9-14-2-1-5-31-24(14)42-20)7-4-17(15)22(29)21(18)23(38)34-19(26(40)41)10-32-27(33-13-30)36-6-3-16(37)12-36;1-37(35,36)18-4-2-3-15(9-18)10-21(25(33)34)30-24(32)22-19(27)11-16(12-20(22)28)23(31)29-13-14-5-7-17(26)8-6-14/h2-8,11,13-14,16,23,35H,9-10,12,15H2,1H3,(H,33,36)(H,38,39);1-2,5-6,11-12,20H,3-4,7-10,13-14H2,(H,32,33)(H,34,37)(H,39,40);1-2,5,8-9,16,19,37H,3-4,6-7,10-12H2,(H,32,33)(H,34,38)(H,40,41);2-9,11-12,21H,10,13H2,1H3,(H,29,31)(H,30,32)(H,33,34)/t16-,23-;20-;16-,19-;21-/m0000/s1
• InChIKey: APHXXCFWXCHTAC-CUWSIGLBSA-N
• XLogP: 15.48
• TPSA: 585.38 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2377.23
LogP ≤ 5	15.48
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	24

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)-2-[[2-(1-benzofuran-2-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-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-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)-2-[[2,6-dichloro-4-[(4-chlorophenyl)methylcarbamoyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)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-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-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)-2-[[2,6-dichloro-4-[(4-chlorophenyl)methylcarbamoyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (CID 157187743) is (2S)-2-[[2-(1-benzofuran-2-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-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-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)-2-[[2,6-dichloro-4-[(4-chlorophenyl)methylcarbamoyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)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-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-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)-2-[[2,6-dichloro-4-[(4-chlorophenyl)methylcarbamoyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)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-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-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)-2-[[2,6-dichloro-4-[(4-chlorophenyl)methylcarbamoyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc(C(=O)NCc3ccc(Cl)cc3)cc2Cl)C(=O)O)c1.C[C@H](O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4ccccc4o2)C3)C(=O)O)c1.N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccc3o1)C2)C(=O)O)N1CCCC1.N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3cccnc3o1)C2)C(=O)O)N1CC[C@H](O)C1.

What is the InChIKey of (2S)-2-[[2-(1-benzofuran-2-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-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-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)-2-[[2,6-dichloro-4-[(4-chlorophenyl)methylcarbamoyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

The InChIKey is APHXXCFWXCHTAC-CUWSIGLBSA-N. The full InChI is InChI=1S/C30H26Cl2N2O6.C28H26Cl2N6O5.C27H25Cl2N7O6.C25H21Cl3N2O6S/c1-16(35)18-7-4-5-17(11-18)12-23(30(38)39)33-28(36)26-22(31)13-20-15-34(10-9-21(20)27(26)32)29(37)25-14-19-6-2-3-8-24(19)40-25;29-19-11-17-14-36(26(38)22-12-16-5-1-2-6-21(16)41-22)10-7-18(17)24(30)23(19)25(37)34-20(27(39)40)13-32-28(33-15-31)35-8-3-4-9-35;28-18-8-15-11-35(25(39)20-9-14-2-1-5-31-24(14)42-20)7-4-17(15)22(29)21(18)23(38)34-19(26(40)41)10-32-27(33-13-30)36-6-3-16(37)12-36;1-37(35,36)18-4-2-3-15(9-18)10-21(25(33)34)30-24(32)22-19(27)11-16(12-20(22)28)23(31)29-13-14-5-7-17(26)8-6-14/h2-8,11,13-14,16,23,35H,9-10,12,15H2,1H3,(H,33,36)(H,38,39);1-2,5-6,11-12,20H,3-4,7-10,13-14H2,(H,32,33)(H,34,37)(H,39,40);1-2,5,8-9,16,19,37H,3-4,6-7,10-12H2,(H,32,33)(H,34,38)(H,40,41);2-9,11-12,21H,10,13H2,1H3,(H,29,31)(H,30,32)(H,33,34)/t16-,23-;20-;16-,19-;21-/m0000/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-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-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)-2-[[2,6-dichloro-4-[(4-chlorophenyl)methylcarbamoyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

(2S)-2-[[2-(1-benzofuran-2-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-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-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)-2-[[2,6-dichloro-4-[(4-chlorophenyl)methylcarbamoyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid has a molecular weight of 2377.23 g/mol, XLogP of 15.48, 28 rotatable bonds, 13 hydrogen bond donors, and 24 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-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-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)-2-[[2,6-dichloro-4-[(4-chlorophenyl)methylcarbamoyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 157187743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).