(2S)-3-amino-2-[[2-[4-[(1Z)-buta-1,3-dienyl]furan-2-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-[[(cyanoamino)-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-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-propan-2-ylphenyl)propanoic acid;[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methylidenecyanamide

C113H111Cl9N22O22 — CID 157269053

About (2S)-3-amino-2-[[2-[4-[(1Z)-buta-1,3-dienyl]furan-2-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-[[(cyanoamino)-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-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-propan-2-ylphenyl)propanoic acid;[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methylidenecyanamide

(2S)-3-amino-2-[[2-[4-[(1Z)-buta-1,3-dienyl]furan-2-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-[[(cyanoamino)-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-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-propan-2-ylphenyl)propanoic acid;[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methylidenecyanamide (PubChem CID 157269053) has the molecular formula C113H111Cl9N22O22 and a molecular weight of 2448.34 g/mol. Its IUPAC name is (2S)-3-amino-2-[[2-[4-[(1Z)-buta-1,3-dienyl]furan-2-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-[[(cyanoamino)-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-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-propan-2-ylphenyl)propanoic acid;[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methylidenecyanamide.

Molecular Properties

• Compound Name: (2S)-3-amino-2-[[2-[4-[(1Z)-buta-1,3-dienyl]furan-2-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-[[(cyanoamino)-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-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-propan-2-ylphenyl)propanoic acid;[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methylidenecyanamide
• PubChem CID: 157269053
• Molecular Formula: C113H111Cl9N22O22
• Molecular Weight: 2448.34 g/mol
• Exact Mass: 2442.54
• IUPAC Name: (2S)-3-amino-2-[[2-[4-[(1Z)-buta-1,3-dienyl]furan-2-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-[[(cyanoamino)-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-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-propan-2-ylphenyl)propanoic acid;[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methylidenecyanamide
• SMILES: C=C/C=C\c1coc(C(=O)N2CCc3c(cc(Cl)c(C(=O)N[C@@H](CN)C(=O)O)c3Cl)C2)c1.CC(C)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)c1.CO[C@@H]1CN(/C=N/C#N)C[C@H]1O.N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccn3n1)C2)C(=O)O)N1CCCC1.N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)O)N1C[C@@H](O)[C@H](O)C1
• InChI: InChI=1S/C29H27Cl3N2O4.C28H26Cl2N6O7.C27H26Cl2N8O4.C22H21Cl2N3O5.C7H11N3O2/c1-16(2)19-5-3-4-17(12-19)13-24(29(37)38)33-27(35)25-23(31)14-20-15-34(11-10-22(20)26(25)32)28(36)18-6-8-21(30)9-7-18;29-18-7-16-10-35(26(40)15-2-1-14-4-6-43-22(14)8-15)5-3-17(16)24(30)23(18)25(39)34-19(27(41)42)9-32-28(33-13-31)36-11-20(37)21(38)12-36;28-19-11-16-14-36(25(39)20-12-17-5-1-2-9-37(17)34-20)10-6-18(16)23(29)22(19)24(38)33-21(26(40)41)13-31-27(32-15-30)35-7-3-4-8-35;1-2-3-4-12-7-17(32-11-12)21(29)27-6-5-14-13(10-27)8-15(23)18(19(14)24)20(28)26-16(9-25)22(30)31;1-12-7-3-10(2-6(7)11)5-9-4-8/h3-9,12,14,16,24H,10-11,13,15H2,1-2H3,(H,33,35)(H,37,38);1-2,4,6-8,19-21,37-38H,3,5,9-12H2,(H,32,33)(H,34,39)(H,41,42);1-2,5,9,11-12,21H,3-4,6-8,10,13-14H2,(H,31,32)(H,33,38)(H,40,41);2-4,7-8,11,16H,1,5-6,9-10,25H2,(H,26,28)(H,30,31);5-7,11H,2-3H2,1H3/b;;;4-3-;9-5+/t24-;19-,20+,21+;21-;16-;6-,7-/m00001/s1
• InChIKey: AYHZHYIFFUTSAA-XILJZTJASA-N
• XLogP: 12.84
• TPSA: 628.59 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 27
• Rotatable Bonds: 28
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2448.34
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	14
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-[[2-[4-[(1Z)-buta-1,3-dienyl]furan-2-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-[[(cyanoamino)-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-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-propan-2-ylphenyl)propanoic acid;[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methylidenecyanamide?

The IUPAC name of (2S)-3-amino-2-[[2-[4-[(1Z)-buta-1,3-dienyl]furan-2-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-[[(cyanoamino)-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-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-propan-2-ylphenyl)propanoic acid;[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methylidenecyanamide (CID 157269053) is (2S)-3-amino-2-[[2-[4-[(1Z)-buta-1,3-dienyl]furan-2-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-[[(cyanoamino)-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-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-propan-2-ylphenyl)propanoic acid;[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methylidenecyanamide.

What is the SMILES notation for (2S)-3-amino-2-[[2-[4-[(1Z)-buta-1,3-dienyl]furan-2-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-[[(cyanoamino)-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-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-propan-2-ylphenyl)propanoic acid;[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methylidenecyanamide?

The canonical SMILES for (2S)-3-amino-2-[[2-[4-[(1Z)-buta-1,3-dienyl]furan-2-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-[[(cyanoamino)-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-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-propan-2-ylphenyl)propanoic acid;[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methylidenecyanamide is C=C/C=C\c1coc(C(=O)N2CCc3c(cc(Cl)c(C(=O)N[C@@H](CN)C(=O)O)c3Cl)C2)c1.CC(C)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)c1.CO[C@@H]1CN(/C=N/C#N)C[C@H]1O.N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccn3n1)C2)C(=O)O)N1CCCC1.N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)O)N1C[C@@H](O)[C@H](O)C1.

What is the InChIKey of (2S)-3-amino-2-[[2-[4-[(1Z)-buta-1,3-dienyl]furan-2-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-[[(cyanoamino)-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-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-propan-2-ylphenyl)propanoic acid;[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methylidenecyanamide?

The InChIKey is AYHZHYIFFUTSAA-XILJZTJASA-N. The full InChI is InChI=1S/C29H27Cl3N2O4.C28H26Cl2N6O7.C27H26Cl2N8O4.C22H21Cl2N3O5.C7H11N3O2/c1-16(2)19-5-3-4-17(12-19)13-24(29(37)38)33-27(35)25-23(31)14-20-15-34(11-10-22(20)26(25)32)28(36)18-6-8-21(30)9-7-18;29-18-7-16-10-35(26(40)15-2-1-14-4-6-43-22(14)8-15)5-3-17(16)24(30)23(18)25(39)34-19(27(41)42)9-32-28(33-13-31)36-11-20(37)21(38)12-36;28-19-11-16-14-36(25(39)20-12-17-5-1-2-9-37(17)34-20)10-6-18(16)23(29)22(19)24(38)33-21(26(40)41)13-31-27(32-15-30)35-7-3-4-8-35;1-2-3-4-12-7-17(32-11-12)21(29)27-6-5-14-13(10-27)8-15(23)18(19(14)24)20(28)26-16(9-25)22(30)31;1-12-7-3-10(2-6(7)11)5-9-4-8/h3-9,12,14,16,24H,10-11,13,15H2,1-2H3,(H,33,35)(H,37,38);1-2,4,6-8,19-21,37-38H,3,5,9-12H2,(H,32,33)(H,34,39)(H,41,42);1-2,5,9,11-12,21H,3-4,6-8,10,13-14H2,(H,31,32)(H,33,38)(H,40,41);2-4,7-8,11,16H,1,5-6,9-10,25H2,(H,26,28)(H,30,31);5-7,11H,2-3H2,1H3/b;;;4-3-;9-5+/t24-;19-,20+,21+;21-;16-;6-,7-/m00001/s1.

What are the key properties of (2S)-3-amino-2-[[2-[4-[(1Z)-buta-1,3-dienyl]furan-2-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-[[(cyanoamino)-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-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-propan-2-ylphenyl)propanoic acid;[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methylidenecyanamide?

(2S)-3-amino-2-[[2-[4-[(1Z)-buta-1,3-dienyl]furan-2-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-[[(cyanoamino)-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-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-propan-2-ylphenyl)propanoic acid;[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methylidenecyanamide has a molecular weight of 2448.34 g/mol, XLogP of 12.84, 28 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-amino-2-[[2-[4-[(1Z)-buta-1,3-dienyl]furan-2-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-[[(cyanoamino)-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-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-propan-2-ylphenyl)propanoic acid;[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methylidenecyanamide is sourced from PubChem (CID 157269053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).