5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid

C59H67ClN10O11S — CID 171639090

About 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid

5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid (PubChem CID 171639090) has the molecular formula C59H67ClN10O11S and a molecular weight of 1159.76 g/mol. Its IUPAC name is 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid
• PubChem CID: 171639090
• Molecular Formula: C59H67ClN10O11S
• Molecular Weight: 1159.76 g/mol
• Exact Mass: 1158.44
• IUPAC Name: 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCn2cc(CCc3ccc(Oc4nc5cc(-c6ccc7c(ccn7C)c6)c(Cl)cc5[nH]4)cc3C(=O)O)nn2)C(C)(C)C)cc1
• InChI: InChI=1S/C59H67ClN10O11S/c1-36-53(82-35-62-36)39-8-6-37(7-9-39)31-61-55(73)51-27-43(71)33-70(51)56(74)54(59(2,3)4)65-52(72)34-80-25-24-79-23-22-78-21-20-77-19-18-69-32-42(66-67-69)13-10-38-11-14-44(28-46(38)57(75)76)81-58-63-48-29-45(47(60)30-49(48)64-58)40-12-15-50-41(26-40)16-17-68(50)5/h6-9,11-12,14-17,26,28-30,32,35,43,51,54,71H,10,13,18-25,27,31,33-34H2,1-5H3,(H,61,73)(H,63,64)(H,65,72)(H,75,76)/t43-,51+,54-/m1/s1
• InChIKey: JPHDFWBEAVRAQZ-YTSJTVCUSA-N
• XLogP: 7.55
• TPSA: 259.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1159.76
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid?

The IUPAC name of 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid (CID 171639090) is 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid.

What is the SMILES notation for 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid?

The canonical SMILES for 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCn2cc(CCc3ccc(Oc4nc5cc(-c6ccc7c(ccn7C)c6)c(Cl)cc5[nH]4)cc3C(=O)O)nn2)C(C)(C)C)cc1.

What is the InChIKey of 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid?

The InChIKey is JPHDFWBEAVRAQZ-YTSJTVCUSA-N. The full InChI is InChI=1S/C59H67ClN10O11S/c1-36-53(82-35-62-36)39-8-6-37(7-9-39)31-61-55(73)51-27-43(71)33-70(51)56(74)54(59(2,3)4)65-52(72)34-80-25-24-79-23-22-78-21-20-77-19-18-69-32-42(66-67-69)13-10-38-11-14-44(28-46(38)57(75)76)81-58-63-48-29-45(47(60)30-49(48)64-58)40-12-15-50-41(26-40)16-17-68(50)5/h6-9,11-12,14-17,26,28-30,32,35,43,51,54,71H,10,13,18-25,27,31,33-34H2,1-5H3,(H,61,73)(H,63,64)(H,65,72)(H,75,76)/t43-,51+,54-/m1/s1.

What are the key properties of 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid?

5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid has a molecular weight of 1159.76 g/mol, XLogP of 7.55, 27 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid is sourced from PubChem (CID 171639090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).