5-[[6-chloro-5-[5-[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]pentoxy]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

C54H68ClN9O12S — CID 171638224

About 5-[[6-chloro-5-[5-[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]pentoxy]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

5-[[6-chloro-5-[5-[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]pentoxy]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 171638224) has the molecular formula C54H68ClN9O12S and a molecular weight of 1102.71 g/mol. Its IUPAC name is 5-[[6-chloro-5-[5-[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]pentoxy]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 5-[[6-chloro-5-[5-[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]pentoxy]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
• PubChem CID: 171638224
• Molecular Formula: C54H68ClN9O12S
• Molecular Weight: 1102.71 g/mol
• Exact Mass: 1101.44
• IUPAC Name: 5-[[6-chloro-5-[5-[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]pentoxy]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
• SMILES: Cc1ccc(Oc2nc3cc(OCCCCCc4cn(CCOCCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)nn4)c(Cl)cc3[nH]2)cc1C(=O)O
• InChI: InChI=1S/C54H68ClN9O12S/c1-34-10-15-40(26-41(34)52(69)70)76-53-58-43-27-42(55)46(28-44(43)59-53)75-17-8-6-7-9-38-30-63(62-61-38)16-18-71-19-20-72-21-22-73-23-24-74-32-47(66)60-49(54(3,4)5)51(68)64-31-39(65)25-45(64)50(67)56-29-36-11-13-37(14-12-36)48-35(2)57-33-77-48/h10-15,26-28,30,33,39,45,49,65H,6-9,16-25,29,31-32H2,1-5H3,(H,56,67)(H,58,59)(H,60,66)(H,69,70)/t39-,45+,49-/m1/s1
• InChIKey: AMOZWDKCWHJAQM-QZUXPVMFSA-N
• XLogP: 6.71
• TPSA: 263.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1102.71
LogP ≤ 5	6.71
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-[5-[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]pentoxy]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?

The IUPAC name of 5-[[6-chloro-5-[5-[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]pentoxy]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 171638224) is 5-[[6-chloro-5-[5-[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]pentoxy]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

What is the SMILES notation for 5-[[6-chloro-5-[5-[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]pentoxy]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?

The canonical SMILES for 5-[[6-chloro-5-[5-[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]pentoxy]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is Cc1ccc(Oc2nc3cc(OCCCCCc4cn(CCOCCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)nn4)c(Cl)cc3[nH]2)cc1C(=O)O.

What is the InChIKey of 5-[[6-chloro-5-[5-[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]pentoxy]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?

The InChIKey is AMOZWDKCWHJAQM-QZUXPVMFSA-N. The full InChI is InChI=1S/C54H68ClN9O12S/c1-34-10-15-40(26-41(34)52(69)70)76-53-58-43-27-42(55)46(28-44(43)59-53)75-17-8-6-7-9-38-30-63(62-61-38)16-18-71-19-20-72-21-22-73-23-24-74-32-47(66)60-49(54(3,4)5)51(68)64-31-39(65)25-45(64)50(67)56-29-36-11-13-37(14-12-36)48-35(2)57-33-77-48/h10-15,26-28,30,33,39,45,49,65H,6-9,16-25,29,31-32H2,1-5H3,(H,56,67)(H,58,59)(H,60,66)(H,69,70)/t39-,45+,49-/m1/s1.

What are the key properties of 5-[[6-chloro-5-[5-[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]pentoxy]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?

5-[[6-chloro-5-[5-[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]pentoxy]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 1102.71 g/mol, XLogP of 6.71, 30 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-chloro-5-[5-[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]pentoxy]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 171638224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).