(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-hydroxypiperidin-1-yl]methylidene]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-1-benzofuran-2-carbonyl)-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-(3-methylsulfonyl-5-oxoimidazolidin-1-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(quinazolin-4-ylamino)propanoic acid

C111H102Cl9N23O22S — CID 160864245

About (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-hydroxypiperidin-1-yl]methylidene]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-1-benzofuran-2-carbonyl)-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-(3-methylsulfonyl-5-oxoimidazolidin-1-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(quinazolin-4-ylamino)propanoic acid

(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-hydroxypiperidin-1-yl]methylidene]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-1-benzofuran-2-carbonyl)-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-(3-methylsulfonyl-5-oxoimidazolidin-1-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(quinazolin-4-ylamino)propanoic acid (PubChem CID 160864245) has the molecular formula C111H102Cl9N23O22S and a molecular weight of 2461.32 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-[[(cyanoamino)-[(3R)-3-hydroxypiperidin-1-yl]methylidene]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-1-benzofuran-2-carbonyl)-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-(3-methylsulfonyl-5-oxoimidazolidin-1-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(quinazolin-4-ylamino)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-[[(cyanoamino)-[(3R)-3-hydroxypiperidin-1-yl]methylidene]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-1-benzofuran-2-carbonyl)-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-(3-methylsulfonyl-5-oxoimidazolidin-1-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(quinazolin-4-ylamino)propanoic acid
• PubChem CID: 160864245
• Molecular Formula: C111H102Cl9N23O22S
• Molecular Weight: 2461.32 g/mol
• Exact Mass: 2455.45
• IUPAC Name: (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-hydroxypiperidin-1-yl]methylidene]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-1-benzofuran-2-carbonyl)-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-(3-methylsulfonyl-5-oxoimidazolidin-1-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(quinazolin-4-ylamino)propanoic acid
• SMILES: CS(=O)(=O)N1CC(=O)N(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)C1.Cc1c(C(=O)N2CCc3c(cc(Cl)c(C(=O)N[C@@H](C/N=C(\NC#N)N4CCCC4)C(=O)O)c3Cl)C2)oc2ccccc12.N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)O)N1CCC[C@@H](O)C1.O=C(N[C@@H](CNc1ncnc2ccccc12)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccn3n1)C2
• InChI: InChI=1S/C29H23Cl2N7O4.C29H28Cl2N6O6.C29H28Cl2N6O5.C24H23Cl3N4O7S/c30-20-11-16-14-37(28(40)22-12-17-5-3-4-9-38(17)36-22)10-8-18(16)25(31)24(20)27(39)35-23(29(41)42)13-32-26-19-6-1-2-7-21(19)33-15-34-26;30-21-10-18-13-36(27(40)17-4-3-16-6-9-43-23(16)11-17)8-5-20(18)25(31)24(21)26(39)35-22(28(41)42)12-33-29(34-15-32)37-7-1-2-19(38)14-37;1-16-18-6-2-3-7-22(18)42-25(16)27(39)37-11-8-19-17(14-37)12-20(30)23(24(19)31)26(38)35-21(28(40)41)13-33-29(34-15-32)36-9-4-5-10-36;1-39(37,38)31-11-19(32)30(12-31)10-18(24(35)36)28-22(33)20-17(26)8-14-9-29(7-6-16(14)21(20)27)23(34)13-2-4-15(25)5-3-13/h1-7,9,11-12,15,23H,8,10,13-14H2,(H,35,39)(H,41,42)(H,32,33,34);3-4,6,9-11,19,22,38H,1-2,5,7-8,12-14H2,(H,33,34)(H,35,39)(H,41,42);2-3,6-7,12,21H,4-5,8-11,13-14H2,1H3,(H,33,34)(H,35,38)(H,40,41);2-5,8,18H,6-7,9-12H2,1H3,(H,28,33)(H,35,36)/t23-;19-,22+;21-;18-/m0100/s1
• InChIKey: SKWXOECYAJPZAY-MGPKHRRZSA-N
• XLogP: 13.12
• TPSA: 608.99 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 27
• Rotatable Bonds: 26
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2461.32
LogP ≤ 5	13.12
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	27

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-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-hydroxypiperidin-1-yl]methylidene]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-1-benzofuran-2-carbonyl)-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-(3-methylsulfonyl-5-oxoimidazolidin-1-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(quinazolin-4-ylamino)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-[[(cyanoamino)-[(3R)-3-hydroxypiperidin-1-yl]methylidene]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-1-benzofuran-2-carbonyl)-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-(3-methylsulfonyl-5-oxoimidazolidin-1-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(quinazolin-4-ylamino)propanoic acid (CID 160864245) is (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-hydroxypiperidin-1-yl]methylidene]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-1-benzofuran-2-carbonyl)-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-(3-methylsulfonyl-5-oxoimidazolidin-1-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(quinazolin-4-ylamino)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-[[(cyanoamino)-[(3R)-3-hydroxypiperidin-1-yl]methylidene]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-1-benzofuran-2-carbonyl)-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-(3-methylsulfonyl-5-oxoimidazolidin-1-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(quinazolin-4-ylamino)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-[[(cyanoamino)-[(3R)-3-hydroxypiperidin-1-yl]methylidene]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-1-benzofuran-2-carbonyl)-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-(3-methylsulfonyl-5-oxoimidazolidin-1-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(quinazolin-4-ylamino)propanoic acid is CS(=O)(=O)N1CC(=O)N(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)C1.Cc1c(C(=O)N2CCc3c(cc(Cl)c(C(=O)N[C@@H](C/N=C(\NC#N)N4CCCC4)C(=O)O)c3Cl)C2)oc2ccccc12.N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)O)N1CCC[C@@H](O)C1.O=C(N[C@@H](CNc1ncnc2ccccc12)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccn3n1)C2.

What is the InChIKey of (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-hydroxypiperidin-1-yl]methylidene]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-1-benzofuran-2-carbonyl)-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-(3-methylsulfonyl-5-oxoimidazolidin-1-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(quinazolin-4-ylamino)propanoic acid?

The InChIKey is SKWXOECYAJPZAY-MGPKHRRZSA-N. The full InChI is InChI=1S/C29H23Cl2N7O4.C29H28Cl2N6O6.C29H28Cl2N6O5.C24H23Cl3N4O7S/c30-20-11-16-14-37(28(40)22-12-17-5-3-4-9-38(17)36-22)10-8-18(16)25(31)24(20)27(39)35-23(29(41)42)13-32-26-19-6-1-2-7-21(19)33-15-34-26;30-21-10-18-13-36(27(40)17-4-3-16-6-9-43-23(16)11-17)8-5-20(18)25(31)24(21)26(39)35-22(28(41)42)12-33-29(34-15-32)37-7-1-2-19(38)14-37;1-16-18-6-2-3-7-22(18)42-25(16)27(39)37-11-8-19-17(14-37)12-20(30)23(24(19)31)26(38)35-21(28(40)41)13-33-29(34-15-32)36-9-4-5-10-36;1-39(37,38)31-11-19(32)30(12-31)10-18(24(35)36)28-22(33)20-17(26)8-14-9-29(7-6-16(14)21(20)27)23(34)13-2-4-15(25)5-3-13/h1-7,9,11-12,15,23H,8,10,13-14H2,(H,35,39)(H,41,42)(H,32,33,34);3-4,6,9-11,19,22,38H,1-2,5,7-8,12-14H2,(H,33,34)(H,35,39)(H,41,42);2-3,6-7,12,21H,4-5,8-11,13-14H2,1H3,(H,33,34)(H,35,38)(H,40,41);2-5,8,18H,6-7,9-12H2,1H3,(H,28,33)(H,35,36)/t23-;19-,22+;21-;18-/m0100/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-[[(cyanoamino)-[(3R)-3-hydroxypiperidin-1-yl]methylidene]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-1-benzofuran-2-carbonyl)-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-(3-methylsulfonyl-5-oxoimidazolidin-1-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(quinazolin-4-ylamino)propanoic acid?

(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-hydroxypiperidin-1-yl]methylidene]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-1-benzofuran-2-carbonyl)-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-(3-methylsulfonyl-5-oxoimidazolidin-1-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(quinazolin-4-ylamino)propanoic acid has a molecular weight of 2461.32 g/mol, XLogP of 13.12, 26 rotatable bonds, 12 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-[[(cyanoamino)-[(3R)-3-hydroxypiperidin-1-yl]methylidene]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-1-benzofuran-2-carbonyl)-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-(3-methylsulfonyl-5-oxoimidazolidin-1-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(quinazolin-4-ylamino)propanoic acid is sourced from PubChem (CID 160864245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).