butyl (2S,3S)-1-[7,8-dichloro-4-[3-[2-[2-[(2S,3S)-3-hydroxy-2-propan-2-yloxycarbonylpyrrolidin-1-yl]-4-imidazol-1-yl-7-methylquinolin-8-yl]ethyl]imidazol-3-ium-1-yl]quinolin-2-yl]-3-hydroxypyrrolidine-2-carboxylate

C44H49Cl2N8O6+ — CID 162750243

About butyl (2S,3S)-1-[7,8-dichloro-4-[3-[2-[2-[(2S,3S)-3-hydroxy-2-propan-2-yloxycarbonylpyrrolidin-1-yl]-4-imidazol-1-yl-7-methylquinolin-8-yl]ethyl]imidazol-3-ium-1-yl]quinolin-2-yl]-3-hydroxypyrrolidine-2-carboxylate

butyl (2S,3S)-1-[7,8-dichloro-4-[3-[2-[2-[(2S,3S)-3-hydroxy-2-propan-2-yloxycarbonylpyrrolidin-1-yl]-4-imidazol-1-yl-7-methylquinolin-8-yl]ethyl]imidazol-3-ium-1-yl]quinolin-2-yl]-3-hydroxypyrrolidine-2-carboxylate (PubChem CID 162750243) has the molecular formula C44H49Cl2N8O6+ and a molecular weight of 856.83 g/mol. Its IUPAC name is butyl (2S,3S)-1-[7,8-dichloro-4-[3-[2-[2-[(2S,3S)-3-hydroxy-2-propan-2-yloxycarbonylpyrrolidin-1-yl]-4-imidazol-1-yl-7-methylquinolin-8-yl]ethyl]imidazol-3-ium-1-yl]quinolin-2-yl]-3-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: butyl (2S,3S)-1-[7,8-dichloro-4-[3-[2-[2-[(2S,3S)-3-hydroxy-2-propan-2-yloxycarbonylpyrrolidin-1-yl]-4-imidazol-1-yl-7-methylquinolin-8-yl]ethyl]imidazol-3-ium-1-yl]quinolin-2-yl]-3-hydroxypyrrolidine-2-carboxylate
• PubChem CID: 162750243
• Molecular Formula: C44H49Cl2N8O6+
• Molecular Weight: 856.83 g/mol
• Exact Mass: 855.31
• IUPAC Name: butyl (2S,3S)-1-[7,8-dichloro-4-[3-[2-[2-[(2S,3S)-3-hydroxy-2-propan-2-yloxycarbonylpyrrolidin-1-yl]-4-imidazol-1-yl-7-methylquinolin-8-yl]ethyl]imidazol-3-ium-1-yl]quinolin-2-yl]-3-hydroxypyrrolidine-2-carboxylate
• SMILES: CCCCOC(=O)[C@@H]1[C@@H](O)CCN1c1cc(-n2cc[n+](CCc3c(C)ccc4c(-n5ccnc5)cc(N5CC[C@H](O)[C@H]5C(=O)OC(C)C)nc34)c2)c2ccc(Cl)c(Cl)c2n1
• InChI: InChI=1S/C44H49Cl2N8O6/c1-5-6-21-59-43(57)41-34(55)12-16-53(41)37-23-33(30-9-10-31(45)38(46)40(30)49-37)52-20-19-50(25-52)15-11-28-27(4)7-8-29-32(51-18-14-47-24-51)22-36(48-39(28)29)54-17-13-35(56)42(54)44(58)60-26(2)3/h7-10,14,18-20,22-26,34-35,41-42,55-56H,5-6,11-13,15-17,21H2,1-4H3/q+1/t34-,35-,41-,42-/m0/s1
• InChIKey: ZNYVXYQMJFZVRX-RCAQRAEBSA-N
• XLogP: 6.08
• TPSA: 151.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.83
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl (2S,3S)-1-[7,8-dichloro-4-[3-[2-[2-[(2S,3S)-3-hydroxy-2-propan-2-yloxycarbonylpyrrolidin-1-yl]-4-imidazol-1-yl-7-methylquinolin-8-yl]ethyl]imidazol-3-ium-1-yl]quinolin-2-yl]-3-hydroxypyrrolidine-2-carboxylate?

The IUPAC name of butyl (2S,3S)-1-[7,8-dichloro-4-[3-[2-[2-[(2S,3S)-3-hydroxy-2-propan-2-yloxycarbonylpyrrolidin-1-yl]-4-imidazol-1-yl-7-methylquinolin-8-yl]ethyl]imidazol-3-ium-1-yl]quinolin-2-yl]-3-hydroxypyrrolidine-2-carboxylate (CID 162750243) is butyl (2S,3S)-1-[7,8-dichloro-4-[3-[2-[2-[(2S,3S)-3-hydroxy-2-propan-2-yloxycarbonylpyrrolidin-1-yl]-4-imidazol-1-yl-7-methylquinolin-8-yl]ethyl]imidazol-3-ium-1-yl]quinolin-2-yl]-3-hydroxypyrrolidine-2-carboxylate.

What is the SMILES notation for butyl (2S,3S)-1-[7,8-dichloro-4-[3-[2-[2-[(2S,3S)-3-hydroxy-2-propan-2-yloxycarbonylpyrrolidin-1-yl]-4-imidazol-1-yl-7-methylquinolin-8-yl]ethyl]imidazol-3-ium-1-yl]quinolin-2-yl]-3-hydroxypyrrolidine-2-carboxylate?

The canonical SMILES for butyl (2S,3S)-1-[7,8-dichloro-4-[3-[2-[2-[(2S,3S)-3-hydroxy-2-propan-2-yloxycarbonylpyrrolidin-1-yl]-4-imidazol-1-yl-7-methylquinolin-8-yl]ethyl]imidazol-3-ium-1-yl]quinolin-2-yl]-3-hydroxypyrrolidine-2-carboxylate is CCCCOC(=O)[C@@H]1[C@@H](O)CCN1c1cc(-n2cc[n+](CCc3c(C)ccc4c(-n5ccnc5)cc(N5CC[C@H](O)[C@H]5C(=O)OC(C)C)nc34)c2)c2ccc(Cl)c(Cl)c2n1.

What is the InChIKey of butyl (2S,3S)-1-[7,8-dichloro-4-[3-[2-[2-[(2S,3S)-3-hydroxy-2-propan-2-yloxycarbonylpyrrolidin-1-yl]-4-imidazol-1-yl-7-methylquinolin-8-yl]ethyl]imidazol-3-ium-1-yl]quinolin-2-yl]-3-hydroxypyrrolidine-2-carboxylate?

The InChIKey is ZNYVXYQMJFZVRX-RCAQRAEBSA-N. The full InChI is InChI=1S/C44H49Cl2N8O6/c1-5-6-21-59-43(57)41-34(55)12-16-53(41)37-23-33(30-9-10-31(45)38(46)40(30)49-37)52-20-19-50(25-52)15-11-28-27(4)7-8-29-32(51-18-14-47-24-51)22-36(48-39(28)29)54-17-13-35(56)42(54)44(58)60-26(2)3/h7-10,14,18-20,22-26,34-35,41-42,55-56H,5-6,11-13,15-17,21H2,1-4H3/q+1/t34-,35-,41-,42-/m0/s1.

What are the key properties of butyl (2S,3S)-1-[7,8-dichloro-4-[3-[2-[2-[(2S,3S)-3-hydroxy-2-propan-2-yloxycarbonylpyrrolidin-1-yl]-4-imidazol-1-yl-7-methylquinolin-8-yl]ethyl]imidazol-3-ium-1-yl]quinolin-2-yl]-3-hydroxypyrrolidine-2-carboxylate?

butyl (2S,3S)-1-[7,8-dichloro-4-[3-[2-[2-[(2S,3S)-3-hydroxy-2-propan-2-yloxycarbonylpyrrolidin-1-yl]-4-imidazol-1-yl-7-methylquinolin-8-yl]ethyl]imidazol-3-ium-1-yl]quinolin-2-yl]-3-hydroxypyrrolidine-2-carboxylate has a molecular weight of 856.83 g/mol, XLogP of 6.08, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (2S,3S)-1-[7,8-dichloro-4-[3-[2-[2-[(2S,3S)-3-hydroxy-2-propan-2-yloxycarbonylpyrrolidin-1-yl]-4-imidazol-1-yl-7-methylquinolin-8-yl]ethyl]imidazol-3-ium-1-yl]quinolin-2-yl]-3-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 162750243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).