5-[[6-chloro-5-[1-[2-oxo-2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C58H69ClN8O11S — CID 171637848

About 5-[[6-chloro-5-[1-[2-oxo-2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

5-[[6-chloro-5-[1-[2-oxo-2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 171637848) has the molecular formula C58H69ClN8O11S and a molecular weight of 1121.75 g/mol. Its IUPAC name is 5-[[6-chloro-5-[1-[2-oxo-2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[6-chloro-5-[1-[2-oxo-2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 171637848
• Molecular Formula: C58H69ClN8O11S
• Molecular Weight: 1121.75 g/mol
• Exact Mass: 1120.45
• IUPAC Name: 5-[[6-chloro-5-[1-[2-oxo-2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CNC(C(=O)N1CCCC1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.Cc1ccc(Oc2nc3cc(-c4ccc5c(ccn5CC(=O)NCCOCCOCCOCCOCC=O)c4)c(Cl)cc3[nH]2)cc1C(=O)O
• InChI: InChI=1S/C35H37ClN4O9.C23H32N4O2S/c1-23-2-4-26(19-27(23)34(43)44)49-35-38-30-20-28(29(36)21-31(30)39-35)24-3-5-32-25(18-24)6-8-40(32)22-33(42)37-7-10-45-12-14-47-16-17-48-15-13-46-11-9-41;1-15-19(30-14-26-15)17-10-8-16(9-11-17)13-25-21(28)18-7-6-12-27(18)22(29)20(24-5)23(2,3)4/h2-6,8-9,18-21H,7,10-17,22H2,1H3,(H,37,42)(H,38,39)(H,43,44);8-11,14,18,20,24H,6-7,12-13H2,1-5H3,(H,25,28)
• InChIKey: LLFZRHYUTSQDMJ-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 237.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.75
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-[1-[2-oxo-2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 5-[[6-chloro-5-[1-[2-oxo-2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 171637848) is 5-[[6-chloro-5-[1-[2-oxo-2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 5-[[6-chloro-5-[1-[2-oxo-2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 5-[[6-chloro-5-[1-[2-oxo-2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CNC(C(=O)N1CCCC1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.Cc1ccc(Oc2nc3cc(-c4ccc5c(ccn5CC(=O)NCCOCCOCCOCCOCC=O)c4)c(Cl)cc3[nH]2)cc1C(=O)O.

What is the InChIKey of 5-[[6-chloro-5-[1-[2-oxo-2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is LLFZRHYUTSQDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClN4O9.C23H32N4O2S/c1-23-2-4-26(19-27(23)34(43)44)49-35-38-30-20-28(29(36)21-31(30)39-35)24-3-5-32-25(18-24)6-8-40(32)22-33(42)37-7-10-45-12-14-47-16-17-48-15-13-46-11-9-41;1-15-19(30-14-26-15)17-10-8-16(9-11-17)13-25-21(28)18-7-6-12-27(18)22(29)20(24-5)23(2,3)4/h2-6,8-9,18-21H,7,10-17,22H2,1H3,(H,37,42)(H,38,39)(H,43,44);8-11,14,18,20,24H,6-7,12-13H2,1-5H3,(H,25,28).

What are the key properties of 5-[[6-chloro-5-[1-[2-oxo-2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

5-[[6-chloro-5-[1-[2-oxo-2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1121.75 g/mol, XLogP of 8.38, 26 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-chloro-5-[1-[2-oxo-2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid;1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171637848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).