4-[[7-[1-[2-[2-[2-[[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]ethyl]triazol-4-yl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid

C50H54N10O8S — CID 174198144

About 4-[[7-[1-[2-[2-[2-[[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]ethyl]triazol-4-yl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid

4-[[7-[1-[2-[2-[2-[[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]ethyl]triazol-4-yl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid (PubChem CID 174198144) has the molecular formula C50H54N10O8S and a molecular weight of 955.11 g/mol. Its IUPAC name is 4-[[7-[1-[2-[2-[2-[[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]ethyl]triazol-4-yl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[7-[1-[2-[2-[2-[[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]ethyl]triazol-4-yl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid
• PubChem CID: 174198144
• Molecular Formula: C50H54N10O8S
• Molecular Weight: 955.11 g/mol
• Exact Mass: 954.38
• IUPAC Name: 4-[[7-[1-[2-[2-[2-[[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]ethyl]triazol-4-yl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)COCCOCCn2cc(-c3ccn4c(Nc5ccc(C(=O)O)cc5)c(-c5ccccc5)nc4c3)nn2)C(C)(C)C)cc1
• InChI: InChI=1S/C50H54N10O8S/c1-31-44(69-30-52-31)34-12-10-32(11-13-34)26-51-47(63)40-25-38(61)27-60(40)48(64)45(50(2,3)4)55-42(62)29-68-23-22-67-21-20-58-28-39(56-57-58)36-18-19-59-41(24-36)54-43(33-8-6-5-7-9-33)46(59)53-37-16-14-35(15-17-37)49(65)66/h5-19,24,28,30,38,40,45,53,61H,20-23,25-27,29H2,1-4H3,(H,51,63)(H,55,62)(H,65,66)/t38-,40+,45?/m1/s1
• InChIKey: OIAVRCNRYQHLKN-BBSBICAGSA-N
• XLogP: 5.98
• TPSA: 227.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.11
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[1-[2-[2-[2-[[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]ethyl]triazol-4-yl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?

The IUPAC name of 4-[[7-[1-[2-[2-[2-[[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]ethyl]triazol-4-yl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid (CID 174198144) is 4-[[7-[1-[2-[2-[2-[[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]ethyl]triazol-4-yl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid.

What is the SMILES notation for 4-[[7-[1-[2-[2-[2-[[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]ethyl]triazol-4-yl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?

The canonical SMILES for 4-[[7-[1-[2-[2-[2-[[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]ethyl]triazol-4-yl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)COCCOCCn2cc(-c3ccn4c(Nc5ccc(C(=O)O)cc5)c(-c5ccccc5)nc4c3)nn2)C(C)(C)C)cc1.

What is the InChIKey of 4-[[7-[1-[2-[2-[2-[[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]ethyl]triazol-4-yl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?

The InChIKey is OIAVRCNRYQHLKN-BBSBICAGSA-N. The full InChI is InChI=1S/C50H54N10O8S/c1-31-44(69-30-52-31)34-12-10-32(11-13-34)26-51-47(63)40-25-38(61)27-60(40)48(64)45(50(2,3)4)55-42(62)29-68-23-22-67-21-20-58-28-39(56-57-58)36-18-19-59-41(24-36)54-43(33-8-6-5-7-9-33)46(59)53-37-16-14-35(15-17-37)49(65)66/h5-19,24,28,30,38,40,45,53,61H,20-23,25-27,29H2,1-4H3,(H,51,63)(H,55,62)(H,65,66)/t38-,40+,45?/m1/s1.

What are the key properties of 4-[[7-[1-[2-[2-[2-[[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]ethyl]triazol-4-yl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?

4-[[7-[1-[2-[2-[2-[[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]ethyl]triazol-4-yl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid has a molecular weight of 955.11 g/mol, XLogP of 5.98, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-[1-[2-[2-[2-[[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]ethyl]triazol-4-yl]-2-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid is sourced from PubChem (CID 174198144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).