(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-methylsulfonylhexanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)-3-oxopropyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid

C155H133Cl12N17O38S6 — CID 158740983

About (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-methylsulfonylhexanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)-3-oxopropyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid

(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-methylsulfonylhexanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)-3-oxopropyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid (PubChem CID 158740983) has the molecular formula C155H133Cl12N17O38S6 and a molecular weight of 3459.69 g/mol. Its IUPAC name is (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-methylsulfonylhexanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)-3-oxopropyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-methylsulfonylhexanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)-3-oxopropyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid
• PubChem CID: 158740983
• Molecular Formula: C155H133Cl12N17O38S6
• Molecular Weight: 3459.69 g/mol
• Exact Mass: 3451.36
• IUPAC Name: (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-methylsulfonylhexanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)-3-oxopropyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid
• SMILES: CS(=O)(=O)CCCC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)O.CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4cccnc4[nH]2)C3)C(=O)O)o1.O=C(CCc1cc(Cl)c(C(=O)N[C@@H](CNC(=O)c2cccs2)C(=O)O)c(Cl)c1)c1cccc(O)c1.O=C(NC[C@H](NC(=O)c1c(Cl)cc(CCC(O)c2cccc(O)c2)cc1Cl)C(=O)O)c1cccs1.O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc(=O)[nH]c3ccccc13)C2)C(=O)O)c1cccs1.O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccc3o1)C2)C(=O)O)c1cccs1
• InChI: InChI=1S/C28H22Cl2N4O6S.C27H21Cl2N3O6S.C26H22Cl2N4O7S.C26H26Cl2N2O7S.C24H22Cl2N2O6S.C24H20Cl2N2O6S/c29-18-10-14-13-34(27(38)17-11-22(35)32-19-5-2-1-4-16(17)19)8-7-15(14)24(30)23(18)26(37)33-20(28(39)40)12-31-25(36)21-6-3-9-41-21;28-17-10-15-13-32(26(35)20-11-14-4-1-2-5-19(14)38-20)8-7-16(15)23(29)22(17)25(34)31-18(27(36)37)12-30-24(33)21-6-3-9-39-21;1-40(37,38)20-5-4-15(39-20)11-19(26(35)36)31-24(33)21-17(27)9-14-12-32(8-6-16(14)22(21)28)25(34)18-10-13-3-2-7-29-23(13)30-18;1-38(35,36)11-3-2-4-20(26(33)34)29-24(31)22-19(27)12-17-14-30(9-7-18(17)23(22)28)25(32)16-6-5-15-8-10-37-21(15)13-16;2*25-16-9-13(6-7-19(30)14-3-1-4-15(29)11-14)10-17(26)21(16)23(32)28-18(24(33)34)12-27-22(31)20-5-2-8-35-20/h1-6,9-11,20H,7-8,12-13H2,(H,31,36)(H,32,35)(H,33,37)(H,39,40);1-6,9-11,18H,7-8,12-13H2,(H,30,33)(H,31,34)(H,36,37);2-5,7,9-10,19H,6,8,11-12H2,1H3,(H,29,30)(H,31,33)(H,35,36);5-6,8,10,12-13,20H,2-4,7,9,11,14H2,1H3,(H,29,31)(H,33,34);1-5,8-11,18-19,29-30H,6-7,12H2,(H,27,31)(H,28,32)(H,33,34);1-5,8-11,18,29H,6-7,12H2,(H,27,31)(H,28,32)(H,33,34)/t20-;18-;19-;20-;18-,19?;18-/m000000/s1
• InChIKey: IMHFVRZILJYXNR-WJFOZIMVSA-N
• XLogP: 24.38
• TPSA: 843.04 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 37
• Rotatable Bonds: 50
• Heavy Atoms: 228
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3459.69
LogP ≤ 5	24.38
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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]-6-methylsulfonylhexanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)-3-oxopropyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid?

The IUPAC name of (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-methylsulfonylhexanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)-3-oxopropyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid (CID 158740983) is (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-methylsulfonylhexanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)-3-oxopropyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)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]-6-methylsulfonylhexanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)-3-oxopropyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-methylsulfonylhexanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)-3-oxopropyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid is CS(=O)(=O)CCCC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)O.CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4cccnc4[nH]2)C3)C(=O)O)o1.O=C(CCc1cc(Cl)c(C(=O)N[C@@H](CNC(=O)c2cccs2)C(=O)O)c(Cl)c1)c1cccc(O)c1.O=C(NC[C@H](NC(=O)c1c(Cl)cc(CCC(O)c2cccc(O)c2)cc1Cl)C(=O)O)c1cccs1.O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc(=O)[nH]c3ccccc13)C2)C(=O)O)c1cccs1.O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccc3o1)C2)C(=O)O)c1cccs1.

What is the InChIKey of (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-methylsulfonylhexanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)-3-oxopropyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid?

The InChIKey is IMHFVRZILJYXNR-WJFOZIMVSA-N. The full InChI is InChI=1S/C28H22Cl2N4O6S.C27H21Cl2N3O6S.C26H22Cl2N4O7S.C26H26Cl2N2O7S.C24H22Cl2N2O6S.C24H20Cl2N2O6S/c29-18-10-14-13-34(27(38)17-11-22(35)32-19-5-2-1-4-16(17)19)8-7-15(14)24(30)23(18)26(37)33-20(28(39)40)12-31-25(36)21-6-3-9-41-21;28-17-10-15-13-32(26(35)20-11-14-4-1-2-5-19(14)38-20)8-7-16(15)23(29)22(17)25(34)31-18(27(36)37)12-30-24(33)21-6-3-9-39-21;1-40(37,38)20-5-4-15(39-20)11-19(26(35)36)31-24(33)21-17(27)9-14-12-32(8-6-16(14)22(21)28)25(34)18-10-13-3-2-7-29-23(13)30-18;1-38(35,36)11-3-2-4-20(26(33)34)29-24(31)22-19(27)12-17-14-30(9-7-18(17)23(22)28)25(32)16-6-5-15-8-10-37-21(15)13-16;2*25-16-9-13(6-7-19(30)14-3-1-4-15(29)11-14)10-17(26)21(16)23(32)28-18(24(33)34)12-27-22(31)20-5-2-8-35-20/h1-6,9-11,20H,7-8,12-13H2,(H,31,36)(H,32,35)(H,33,37)(H,39,40);1-6,9-11,18H,7-8,12-13H2,(H,30,33)(H,31,34)(H,36,37);2-5,7,9-10,19H,6,8,11-12H2,1H3,(H,29,30)(H,31,33)(H,35,36);5-6,8,10,12-13,20H,2-4,7,9,11,14H2,1H3,(H,29,31)(H,33,34);1-5,8-11,18-19,29-30H,6-7,12H2,(H,27,31)(H,28,32)(H,33,34);1-5,8-11,18,29H,6-7,12H2,(H,27,31)(H,28,32)(H,33,34)/t20-;18-;19-;20-;18-,19?;18-/m000000/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]-6-methylsulfonylhexanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)-3-oxopropyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid?

(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-methylsulfonylhexanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)-3-oxopropyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid has a molecular weight of 3459.69 g/mol, XLogP of 24.38, 50 rotatable bonds, 21 hydrogen bond donors, and 37 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]-6-methylsulfonylhexanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)-3-oxopropyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid is sourced from PubChem (CID 158740983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).