(3R)-N-[3-(6-chloro-8-cyano-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-1-[2-[(3R)-3-[[3-(6-chloro-8-cyano-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylcarbamoyl]pyrrolidin-1-yl]-2-[2-[4-(2-ethoxyethylcarbamoylamino)butylcarbamoylamino]ethoxy]ethyl]pyrrolidine-3-carboxamide

C58H72Cl2N12O10S2 — CID 153293654

About (3R)-N-[3-(6-chloro-8-cyano-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-1-[2-[(3R)-3-[[3-(6-chloro-8-cyano-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylcarbamoyl]pyrrolidin-1-yl]-2-[2-[4-(2-ethoxyethylcarbamoylamino)butylcarbamoylamino]ethoxy]ethyl]pyrrolidine-3-carboxamide

(3R)-N-[3-(6-chloro-8-cyano-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-1-[2-[(3R)-3-[[3-(6-chloro-8-cyano-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylcarbamoyl]pyrrolidin-1-yl]-2-[2-[4-(2-ethoxyethylcarbamoylamino)butylcarbamoylamino]ethoxy]ethyl]pyrrolidine-3-carboxamide (PubChem CID 153293654) has the molecular formula C58H72Cl2N12O10S2 and a molecular weight of 1232.33 g/mol. Its IUPAC name is (3R)-N-[3-(6-chloro-8-cyano-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-1-[2-[(3R)-3-[[3-(6-chloro-8-cyano-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylcarbamoyl]pyrrolidin-1-yl]-2-[2-[4-(2-ethoxyethylcarbamoylamino)butylcarbamoylamino]ethoxy]ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[3-(6-chloro-8-cyano-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-1-[2-[(3R)-3-[[3-(6-chloro-8-cyano-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylcarbamoyl]pyrrolidin-1-yl]-2-[2-[4-(2-ethoxyethylcarbamoylamino)butylcarbamoylamino]ethoxy]ethyl]pyrrolidine-3-carboxamide
• PubChem CID: 153293654
• Molecular Formula: C58H72Cl2N12O10S2
• Molecular Weight: 1232.33 g/mol
• Exact Mass: 1230.43
• IUPAC Name: (3R)-N-[3-(6-chloro-8-cyano-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-1-[2-[(3R)-3-[[3-(6-chloro-8-cyano-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylcarbamoyl]pyrrolidin-1-yl]-2-[2-[4-(2-ethoxyethylcarbamoylamino)butylcarbamoylamino]ethoxy]ethyl]pyrrolidine-3-carboxamide
• SMILES: CCOCCNC(=O)NCCCCNC(=O)NCCOC(CN1CC[C@@H](C(=O)NS(=O)(=O)c2cccc(C3CN(C)Cc4c(C#N)cc(Cl)cc43)c2)C1)N1CC[C@@H](C(=O)NS(=O)(=O)c2cccc(C3CN(C)Cc4c(C#N)cc(Cl)cc43)c2)C1
• InChI: InChI=1S/C58H72Cl2N12O10S2/c1-4-81-21-17-65-57(75)63-15-5-6-16-64-58(76)66-18-22-82-54(72-20-14-41(32-72)56(74)68-84(79,80)47-12-8-10-39(26-47)51-34-70(3)36-53-43(30-62)24-45(60)28-49(51)53)37-71-19-13-40(31-71)55(73)67-83(77,78)46-11-7-9-38(25-46)50-33-69(2)35-52-42(29-61)23-44(59)27-48(50)52/h7-12,23-28,40-41,50-51,54H,4-6,13-22,31-37H2,1-3H3,(H,67,73)(H,68,74)(H2,63,65,75)(H2,64,66,76)/t40-,41-,50?,51?,54?/m1/s1
• InChIKey: DXUCMLMAYXQXRD-SOINZVQPSA-N
• XLogP: 4.60
• TPSA: 287.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1232.33
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-(6-chloro-8-cyano-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-1-[2-[(3R)-3-[[3-(6-chloro-8-cyano-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylcarbamoyl]pyrrolidin-1-yl]-2-[2-[4-(2-ethoxyethylcarbamoylamino)butylcarbamoylamino]ethoxy]ethyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-N-[3-(6-chloro-8-cyano-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-1-[2-[(3R)-3-[[3-(6-chloro-8-cyano-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylcarbamoyl]pyrrolidin-1-yl]-2-[2-[4-(2-ethoxyethylcarbamoylamino)butylcarbamoylamino]ethoxy]ethyl]pyrrolidine-3-carboxamide (CID 153293654) is (3R)-N-[3-(6-chloro-8-cyano-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-1-[2-[(3R)-3-[[3-(6-chloro-8-cyano-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylcarbamoyl]pyrrolidin-1-yl]-2-[2-[4-(2-ethoxyethylcarbamoylamino)butylcarbamoylamino]ethoxy]ethyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[3-(6-chloro-8-cyano-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-1-[2-[(3R)-3-[[3-(6-chloro-8-cyano-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylcarbamoyl]pyrrolidin-1-yl]-2-[2-[4-(2-ethoxyethylcarbamoylamino)butylcarbamoylamino]ethoxy]ethyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-N-[3-(6-chloro-8-cyano-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-1-[2-[(3R)-3-[[3-(6-chloro-8-cyano-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylcarbamoyl]pyrrolidin-1-yl]-2-[2-[4-(2-ethoxyethylcarbamoylamino)butylcarbamoylamino]ethoxy]ethyl]pyrrolidine-3-carboxamide is CCOCCNC(=O)NCCCCNC(=O)NCCOC(CN1CC[C@@H](C(=O)NS(=O)(=O)c2cccc(C3CN(C)Cc4c(C#N)cc(Cl)cc43)c2)C1)N1CC[C@@H](C(=O)NS(=O)(=O)c2cccc(C3CN(C)Cc4c(C#N)cc(Cl)cc43)c2)C1.

What is the InChIKey of (3R)-N-[3-(6-chloro-8-cyano-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-1-[2-[(3R)-3-[[3-(6-chloro-8-cyano-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylcarbamoyl]pyrrolidin-1-yl]-2-[2-[4-(2-ethoxyethylcarbamoylamino)butylcarbamoylamino]ethoxy]ethyl]pyrrolidine-3-carboxamide?

The InChIKey is DXUCMLMAYXQXRD-SOINZVQPSA-N. The full InChI is InChI=1S/C58H72Cl2N12O10S2/c1-4-81-21-17-65-57(75)63-15-5-6-16-64-58(76)66-18-22-82-54(72-20-14-41(32-72)56(74)68-84(79,80)47-12-8-10-39(26-47)51-34-70(3)36-53-43(30-62)24-45(60)28-49(51)53)37-71-19-13-40(31-71)55(73)67-83(77,78)46-11-7-9-38(25-46)50-33-69(2)35-52-42(29-61)23-44(59)27-48(50)52/h7-12,23-28,40-41,50-51,54H,4-6,13-22,31-37H2,1-3H3,(H,67,73)(H,68,74)(H2,63,65,75)(H2,64,66,76)/t40-,41-,50?,51?,54?/m1/s1.

What are the key properties of (3R)-N-[3-(6-chloro-8-cyano-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-1-[2-[(3R)-3-[[3-(6-chloro-8-cyano-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylcarbamoyl]pyrrolidin-1-yl]-2-[2-[4-(2-ethoxyethylcarbamoylamino)butylcarbamoylamino]ethoxy]ethyl]pyrrolidine-3-carboxamide?

(3R)-N-[3-(6-chloro-8-cyano-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-1-[2-[(3R)-3-[[3-(6-chloro-8-cyano-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylcarbamoyl]pyrrolidin-1-yl]-2-[2-[4-(2-ethoxyethylcarbamoylamino)butylcarbamoylamino]ethoxy]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 1232.33 g/mol, XLogP of 4.60, 24 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[3-(6-chloro-8-cyano-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-1-[2-[(3R)-3-[[3-(6-chloro-8-cyano-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylcarbamoyl]pyrrolidin-1-yl]-2-[2-[4-(2-ethoxyethylcarbamoylamino)butylcarbamoylamino]ethoxy]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 153293654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).