(2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[4-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C71H97ClN8O11S — CID 131999607

About (2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[4-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[4-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 131999607) has the molecular formula C71H97ClN8O11S and a molecular weight of 1306.12 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[4-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[4-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 131999607
• Molecular Formula: C71H97ClN8O11S
• Molecular Weight: 1306.12 g/mol
• Exact Mass: 1304.67
• IUPAC Name: (2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[4-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(CCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6nc(C)cs6)cc5)C(C)(C)C)CC4)CC3)cc1)C(=O)C2
• InChI: InChI=1S/C71H97ClN8O11S/c1-47(2)91-63-43-60-54(40-62(63)86-9)41-65(83)80(66(60)52-16-18-55(72)19-17-52)58-24-22-56(23-25-58)76(8)44-50-10-20-57(21-11-50)78-29-27-77(28-30-78)31-33-88-35-37-90-39-38-89-36-34-87-32-26-64(82)75-67(71(5,6)7)70(85)79-45-59(81)42-61(79)68(84)74-49(4)51-12-14-53(15-13-51)69-73-48(3)46-92-69/h12-19,22-25,40,43,46-47,49-50,57,59,61,66-67,81H,10-11,20-21,26-39,41-42,44-45H2,1-9H3,(H,74,84)(H,75,82)/t49-,50?,57?,59+,61-,66-,67+/m0/s1
• InChIKey: UEZUGFNCUVUXAU-IRXPXMQCSA-N
• XLogP: 9.69
• TPSA: 197.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1306.12
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[4-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[4-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 131999607) is (2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[4-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[4-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[4-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(CCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6nc(C)cs6)cc5)C(C)(C)C)CC4)CC3)cc1)C(=O)C2.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[4-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is UEZUGFNCUVUXAU-IRXPXMQCSA-N. The full InChI is InChI=1S/C71H97ClN8O11S/c1-47(2)91-63-43-60-54(40-62(63)86-9)41-65(83)80(66(60)52-16-18-55(72)19-17-52)58-24-22-56(23-25-58)76(8)44-50-10-20-57(21-11-50)78-29-27-77(28-30-78)31-33-88-35-37-90-39-38-89-36-34-87-32-26-64(82)75-67(71(5,6)7)70(85)79-45-59(81)42-61(79)68(84)74-49(4)51-12-14-53(15-13-51)69-73-48(3)46-92-69/h12-19,22-25,40,43,46-47,49-50,57,59,61,66-67,81H,10-11,20-21,26-39,41-42,44-45H2,1-9H3,(H,74,84)(H,75,82)/t49-,50?,57?,59+,61-,66-,67+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[4-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[4-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1306.12 g/mol, XLogP of 9.69, 30 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[4-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 131999607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).