(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R,4R)-3,4-dihydroxycyclopentyl]methyl]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]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-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

C111H102Cl8F2N20O23S — CID 157140423

About (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R,4R)-3,4-dihydroxycyclopentyl]methyl]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]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-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)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-dihydroxycyclopentyl]methyl]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]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-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (PubChem CID 157140423) has the molecular formula C111H102Cl8F2N20O23S and a molecular weight of 2437.84 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,4R)-3,4-dihydroxycyclopentyl]methyl]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]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-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)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,4R)-3,4-dihydroxycyclopentyl]methyl]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]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-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
• PubChem CID: 157140423
• Molecular Formula: C111H102Cl8F2N20O23S
• Molecular Weight: 2437.84 g/mol
• Exact Mass: 2432.46
• IUPAC Name: (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R,4R)-3,4-dihydroxycyclopentyl]methyl]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]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-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
• SMILES: CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)/C=C/c2c(F)cccc2F)C3)C(=O)O)c1.C[C@H](O)c1cn(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)nn1.N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccn3n1)C2)C(=O)O)N1CCCC1.N#CNC(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)O)C1C[C@@H](O)[C@H](O)C1
• InChI: InChI=1S/C29H24Cl2F2N2O6S.C29H29Cl2N5O7.C27H26Cl2N8O4.C26H23Cl2N5O6/c1-42(40,41)18-5-2-4-16(12-18)13-24(29(38)39)34-28(37)26-21(30)14-17-15-35(11-10-19(17)27(26)31)25(36)9-8-20-22(32)6-3-7-23(20)33;30-19-7-17-12-36(28(40)15-2-1-14-4-6-43-23(14)10-15)5-3-18(17)25(31)24(19)27(39)35-20(29(41)42)11-33-26(34-13-32)16-8-21(37)22(38)9-16;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;1-13(34)19-11-33(31-30-19)12-20(26(37)38)29-24(35)22-18(27)8-16-10-32(6-4-17(16)23(22)28)25(36)15-3-2-14-5-7-39-21(14)9-15/h2-9,12,14,24H,10-11,13,15H2,1H3,(H,34,37)(H,38,39);1-2,4,6-7,10,16,20-22,26,33-34,37-38H,3,5,8-9,11-12H2,(H,35,39)(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);2-3,5,7-9,11,13,20,34H,4,6,10,12H2,1H3,(H,29,35)(H,37,38)/b9-8+;;;/t24-;20-,21+,22+,26?;21-;13-,20-/m0000/s1
• InChIKey: AKCXOOBPZKDBKT-WTBFTZIZSA-N
• XLogP: 12.95
• TPSA: 615.23 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 29
• Rotatable Bonds: 30
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2437.84
LogP ≤ 5	12.95
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	29

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)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R,4R)-3,4-dihydroxycyclopentyl]methyl]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]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-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)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,4R)-3,4-dihydroxycyclopentyl]methyl]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]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-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (CID 157140423) is (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R,4R)-3,4-dihydroxycyclopentyl]methyl]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]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-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)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,4R)-3,4-dihydroxycyclopentyl]methyl]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]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-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)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,4R)-3,4-dihydroxycyclopentyl]methyl]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]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-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)/C=C/c2c(F)cccc2F)C3)C(=O)O)c1.C[C@H](O)c1cn(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)nn1.N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccn3n1)C2)C(=O)O)N1CCCC1.N#CNC(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)O)C1C[C@@H](O)[C@H](O)C1.

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,4R)-3,4-dihydroxycyclopentyl]methyl]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]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-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

The InChIKey is AKCXOOBPZKDBKT-WTBFTZIZSA-N. The full InChI is InChI=1S/C29H24Cl2F2N2O6S.C29H29Cl2N5O7.C27H26Cl2N8O4.C26H23Cl2N5O6/c1-42(40,41)18-5-2-4-16(12-18)13-24(29(38)39)34-28(37)26-21(30)14-17-15-35(11-10-19(17)27(26)31)25(36)9-8-20-22(32)6-3-7-23(20)33;30-19-7-17-12-36(28(40)15-2-1-14-4-6-43-23(14)10-15)5-3-18(17)25(31)24(19)27(39)35-20(29(41)42)11-33-26(34-13-32)16-8-21(37)22(38)9-16;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;1-13(34)19-11-33(31-30-19)12-20(26(37)38)29-24(35)22-18(27)8-16-10-32(6-4-17(16)23(22)28)25(36)15-3-2-14-5-7-39-21(14)9-15/h2-9,12,14,24H,10-11,13,15H2,1H3,(H,34,37)(H,38,39);1-2,4,6-7,10,16,20-22,26,33-34,37-38H,3,5,8-9,11-12H2,(H,35,39)(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);2-3,5,7-9,11,13,20,34H,4,6,10,12H2,1H3,(H,29,35)(H,37,38)/b9-8+;;;/t24-;20-,21+,22+,26?;21-;13-,20-/m0000/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,4R)-3,4-dihydroxycyclopentyl]methyl]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]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-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)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-dihydroxycyclopentyl]methyl]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]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-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid has a molecular weight of 2437.84 g/mol, XLogP of 12.95, 30 rotatable bonds, 14 hydrogen bond donors, and 29 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,4R)-3,4-dihydroxycyclopentyl]methyl]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]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-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 157140423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).