5-[[6-chloro-5-[4-[[1-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

C63H68ClN9O13S — CID 171639100

About 5-[[6-chloro-5-[4-[[1-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

5-[[6-chloro-5-[4-[[1-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 171639100) has the molecular formula C63H68ClN9O13S and a molecular weight of 1226.81 g/mol. Its IUPAC name is 5-[[6-chloro-5-[4-[[1-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 5-[[6-chloro-5-[4-[[1-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
• PubChem CID: 171639100
• Molecular Formula: C63H68ClN9O13S
• Molecular Weight: 1226.81 g/mol
• Exact Mass: 1225.43
• IUPAC Name: 5-[[6-chloro-5-[4-[[1-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
• SMILES: Cc1ccc(Oc2nc3cc(-c4ccc(OCc5cn(CCOCCOCCOCCOCCOc6cc(-c7scnc7C)ccc6CNC(=O)[C@@H]6C[C@@H](O)CN6C(=O)[C@H](C(C)C)N6Cc7ccccc7C6=O)nn5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O
• InChI: InChI=1S/C63H68ClN9O13S/c1-38(2)57(73-33-44-7-5-6-8-49(44)60(73)76)61(77)72-35-46(74)28-55(72)59(75)65-32-43-11-10-42(58-40(4)66-37-87-58)27-56(43)84-26-25-83-24-23-82-22-21-81-20-19-80-18-17-71-34-45(69-70-71)36-85-47-15-12-41(13-16-47)51-30-53-54(31-52(51)64)68-63(67-53)86-48-14-9-39(3)50(29-48)62(78)79/h5-16,27,29-31,34,37-38,46,55,57,74H,17-26,28,32-33,35-36H2,1-4H3,(H,65,75)(H,67,68)(H,78,79)/t46-,55+,57+/m1/s1
• InChIKey: PJQCHOZIXUJHSE-CLAMVUERSA-N
• XLogP: 8.69
• TPSA: 264.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1226.81
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-[4-[[1-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?

The IUPAC name of 5-[[6-chloro-5-[4-[[1-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 171639100) is 5-[[6-chloro-5-[4-[[1-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

What is the SMILES notation for 5-[[6-chloro-5-[4-[[1-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?

The canonical SMILES for 5-[[6-chloro-5-[4-[[1-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is Cc1ccc(Oc2nc3cc(-c4ccc(OCc5cn(CCOCCOCCOCCOCCOc6cc(-c7scnc7C)ccc6CNC(=O)[C@@H]6C[C@@H](O)CN6C(=O)[C@H](C(C)C)N6Cc7ccccc7C6=O)nn5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O.

What is the InChIKey of 5-[[6-chloro-5-[4-[[1-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?

The InChIKey is PJQCHOZIXUJHSE-CLAMVUERSA-N. The full InChI is InChI=1S/C63H68ClN9O13S/c1-38(2)57(73-33-44-7-5-6-8-49(44)60(73)76)61(77)72-35-46(74)28-55(72)59(75)65-32-43-11-10-42(58-40(4)66-37-87-58)27-56(43)84-26-25-83-24-23-82-22-21-81-20-19-80-18-17-71-34-45(69-70-71)36-85-47-15-12-41(13-16-47)51-30-53-54(31-52(51)64)68-63(67-53)86-48-14-9-39(3)50(29-48)62(78)79/h5-16,27,29-31,34,37-38,46,55,57,74H,17-26,28,32-33,35-36H2,1-4H3,(H,65,75)(H,67,68)(H,78,79)/t46-,55+,57+/m1/s1.

What are the key properties of 5-[[6-chloro-5-[4-[[1-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?

5-[[6-chloro-5-[4-[[1-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 1226.81 g/mol, XLogP of 8.69, 30 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-chloro-5-[4-[[1-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 171639100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).