(2S)-3-[[amino-(cyanoamino)methyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-7,7a-dihydro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid

C81H75Cl6N15O17S — CID 157332745

About (2S)-3-[[amino-(cyanoamino)methyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-7,7a-dihydro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid

(2S)-3-[[amino-(cyanoamino)methyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-7,7a-dihydro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid (PubChem CID 157332745) has the molecular formula C81H75Cl6N15O17S and a molecular weight of 1775.36 g/mol. Its IUPAC name is (2S)-3-[[amino-(cyanoamino)methyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-7,7a-dihydro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[amino-(cyanoamino)methyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-7,7a-dihydro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid
• PubChem CID: 157332745
• Molecular Formula: C81H75Cl6N15O17S
• Molecular Weight: 1775.36 g/mol
• Exact Mass: 1771.33
• IUPAC Name: (2S)-3-[[amino-(cyanoamino)methyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-7,7a-dihydro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid
• SMILES: CC1=C(C(=O)N2CCc3c(cc(Cl)c(C(=O)N[C@@H](C/N=C(\NC#N)N4CCCC4)C(=O)O)c3Cl)C2)OC2CC=CC=C12.CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4ccccc4cn2)C3)C(=O)O)o1.N#CNC(N)NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)O
• InChI: InChI=1S/C29H30Cl2N6O5.C28H23Cl2N3O7S.C24H22Cl2N6O5/c1-16-18-6-2-3-7-22(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;1-41(38,39)23-7-6-18(40-23)12-22(28(36)37)32-26(34)24-20(29)10-17-14-33(9-8-19(17)25(24)30)27(35)21-11-15-4-2-3-5-16(15)13-31-21;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/h2-3,6,12,21-22H,4-5,7-11,13-14H2,1H3,(H,33,34)(H,35,38)(H,40,41);2-7,10-11,13,22H,8-9,12,14H2,1H3,(H,32,34)(H,36,37);1-2,4,6-8,17,24,29-30H,3,5,9-10,28H2,(H,31,33)(H,35,36)/t21-,22?;22-;17-,24?/m000/s1
• InChIKey: BFMBCQAQGKOVBV-UTCYXBCESA-N
• XLogP: 9.33
• TPSA: 467.96 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1775.36
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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)methyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-7,7a-dihydro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid?

The IUPAC name of (2S)-3-[[amino-(cyanoamino)methyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-7,7a-dihydro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid (CID 157332745) is (2S)-3-[[amino-(cyanoamino)methyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-7,7a-dihydro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid.

What is the SMILES notation for (2S)-3-[[amino-(cyanoamino)methyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-7,7a-dihydro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid?

The canonical SMILES for (2S)-3-[[amino-(cyanoamino)methyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-7,7a-dihydro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid is CC1=C(C(=O)N2CCc3c(cc(Cl)c(C(=O)N[C@@H](C/N=C(\NC#N)N4CCCC4)C(=O)O)c3Cl)C2)OC2CC=CC=C12.CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4ccccc4cn2)C3)C(=O)O)o1.N#CNC(N)NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)O.

What is the InChIKey of (2S)-3-[[amino-(cyanoamino)methyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-7,7a-dihydro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid?

The InChIKey is BFMBCQAQGKOVBV-UTCYXBCESA-N. The full InChI is InChI=1S/C29H30Cl2N6O5.C28H23Cl2N3O7S.C24H22Cl2N6O5/c1-16-18-6-2-3-7-22(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;1-41(38,39)23-7-6-18(40-23)12-22(28(36)37)32-26(34)24-20(29)10-17-14-33(9-8-19(17)25(24)30)27(35)21-11-15-4-2-3-5-16(15)13-31-21;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/h2-3,6,12,21-22H,4-5,7-11,13-14H2,1H3,(H,33,34)(H,35,38)(H,40,41);2-7,10-11,13,22H,8-9,12,14H2,1H3,(H,32,34)(H,36,37);1-2,4,6-8,17,24,29-30H,3,5,9-10,28H2,(H,31,33)(H,35,36)/t21-,22?;22-;17-,24?/m000/s1.

What are the key properties of (2S)-3-[[amino-(cyanoamino)methyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-7,7a-dihydro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid?

(2S)-3-[[amino-(cyanoamino)methyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-7,7a-dihydro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid has a molecular weight of 1775.36 g/mol, XLogP of 9.33, 21 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[amino-(cyanoamino)methyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-7,7a-dihydro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid is sourced from PubChem (CID 157332745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).