(2S)-3-[[amino-(cyanoamino)methylidene]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]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

C100H90Cl9FN22O21S — CID 157269720

About (2S)-3-[[amino-(cyanoamino)methylidene]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]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)-3-[[amino-(cyanoamino)methylidene]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]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 157269720) has the molecular formula C100H90Cl9FN22O21S and a molecular weight of 2306.09 g/mol. Its IUPAC name is (2S)-3-[[amino-(cyanoamino)methylidene]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]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)-3-[[amino-(cyanoamino)methylidene]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]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: 157269720
• Molecular Formula: C100H90Cl9FN22O21S
• Molecular Weight: 2306.09 g/mol
• Exact Mass: 2300.36
• IUPAC Name: (2S)-3-[[amino-(cyanoamino)methylidene]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]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.N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc(CCC(O)c2cccc(O)c2)cc1Cl)C(=O)O)NCCF.N#CN/C(N)=N/C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)O.O=C(N[C@@H](CNc1ncnc2ccccc12)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccn3n1)C2
• InChI: InChI=1S/C29H23Cl2N7O4.C24H23Cl3N4O7S.C24H20Cl2N6O5.C23H24Cl2FN5O5/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;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;25-16-7-14-10-32(22(34)13-2-1-12-4-6-37-18(12)8-13)5-3-15(14)20(26)19(16)21(33)31-17(23(35)36)9-29-24(28)30-11-27;24-16-8-13(4-5-19(33)14-2-1-3-15(32)10-14)9-17(25)20(16)21(34)31-18(22(35)36)11-29-23(30-12-27)28-7-6-26/h1-7,9,11-12,15,23H,8,10,13-14H2,(H,35,39)(H,41,42)(H,32,33,34);2-5,8,18H,6-7,9-12H2,1H3,(H,28,33)(H,35,36);1-2,4,6-8,17H,3,5,9-10H2,(H,31,33)(H,35,36)(H3,28,29,30);1-3,8-10,18-19,32-33H,4-7,11H2,(H,31,34)(H,35,36)(H2,28,29,30)/t23-;18-;17-;18-,19?/m0000/s1
• InChIKey: AYJYRSPUEKTZGL-LVWOJALNSA-N
• XLogP: 11.21
• TPSA: 627.34 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 26
• Rotatable Bonds: 31
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2306.09
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	26

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-[[amino-(cyanoamino)methylidene]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]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)-3-[[amino-(cyanoamino)methylidene]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]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 157269720) is (2S)-3-[[amino-(cyanoamino)methylidene]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]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)-3-[[amino-(cyanoamino)methylidene]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]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)-3-[[amino-(cyanoamino)methylidene]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]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.N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc(CCC(O)c2cccc(O)c2)cc1Cl)C(=O)O)NCCF.N#CN/C(N)=N/C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)O.O=C(N[C@@H](CNc1ncnc2ccccc12)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccn3n1)C2.

What is the InChIKey of (2S)-3-[[amino-(cyanoamino)methylidene]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]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 AYJYRSPUEKTZGL-LVWOJALNSA-N. The full InChI is InChI=1S/C29H23Cl2N7O4.C24H23Cl3N4O7S.C24H20Cl2N6O5.C23H24Cl2FN5O5/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;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;25-16-7-14-10-32(22(34)13-2-1-12-4-6-37-18(12)8-13)5-3-15(14)20(26)19(16)21(33)31-17(23(35)36)9-29-24(28)30-11-27;24-16-8-13(4-5-19(33)14-2-1-3-15(32)10-14)9-17(25)20(16)21(34)31-18(22(35)36)11-29-23(30-12-27)28-7-6-26/h1-7,9,11-12,15,23H,8,10,13-14H2,(H,35,39)(H,41,42)(H,32,33,34);2-5,8,18H,6-7,9-12H2,1H3,(H,28,33)(H,35,36);1-2,4,6-8,17H,3,5,9-10H2,(H,31,33)(H,35,36)(H3,28,29,30);1-3,8-10,18-19,32-33H,4-7,11H2,(H,31,34)(H,35,36)(H2,28,29,30)/t23-;18-;17-;18-,19?/m0000/s1.

What are the key properties of (2S)-3-[[amino-(cyanoamino)methylidene]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]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)-3-[[amino-(cyanoamino)methylidene]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]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 2306.09 g/mol, XLogP of 11.21, 31 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[amino-(cyanoamino)methylidene]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]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 157269720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).