3-ethoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-(2-methylpropoxy)propyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;2-methylpropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;trihydrochloride

C109H158Cl3F3N6O20 — CID 159402158

About 3-ethoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-(2-methylpropoxy)propyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;2-methylpropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;trihydrochloride

3-ethoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-(2-methylpropoxy)propyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;2-methylpropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;trihydrochloride (PubChem CID 159402158) has the molecular formula C109H158Cl3F3N6O20 and a molecular weight of 2035.84 g/mol. Its IUPAC name is 3-ethoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-(2-methylpropoxy)propyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;2-methylpropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;trihydrochloride.

Molecular Properties

• Compound Name: 3-ethoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-(2-methylpropoxy)propyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;2-methylpropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;trihydrochloride
• PubChem CID: 159402158
• Molecular Formula: C109H158Cl3F3N6O20
• Molecular Weight: 2035.84 g/mol
• Exact Mass: 2033.05
• IUPAC Name: 3-ethoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-(2-methylpropoxy)propyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;2-methylpropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;trihydrochloride
• SMILES: CCOCCCOC(=O)c1cc2cc(CC(=O)[C@@H]3[C@H](C4CCC(OC)CC4)CCN3C(=O)C3CCC([C@H](N)CF)CC3)ccc2o1.COC1CCC([C@@H]2CCN(C(=O)C3CCC([C@H](N)CF)CC3)[C@@H]2C(=O)Cc2ccc3oc(C(=O)OCC(C)C)cc3c2)CC1.COC1CCC([C@@H]2CCN(C(=O)C3CCC([C@H](N)CF)CC3)[C@@H]2C(=O)Cc2ccc3oc(C(=O)OCCCOCC(C)C)cc3c2)CC1.Cl.Cl.Cl
• InChI: InChI=1S/C38H55FN2O7.C36H51FN2O7.C35H49FN2O6.3ClH/c1-24(2)23-46-17-4-18-47-38(44)35-21-29-19-25(5-14-34(29)48-35)20-33(42)36-31(26-10-12-30(45-3)13-11-26)15-16-41(36)37(43)28-8-6-27(7-9-28)32(40)22-39;1-3-44-17-4-18-45-36(42)33-21-27-19-23(5-14-32(27)46-33)20-31(40)34-29(24-10-12-28(43-2)13-11-24)15-16-39(34)35(41)26-8-6-25(7-9-26)30(38)22-37;1-21(2)20-43-35(41)32-18-26-16-22(4-13-31(26)44-32)17-30(39)33-28(23-9-11-27(42-3)12-10-23)14-15-38(33)34(40)25-7-5-24(6-8-25)29(37)19-36;;;/h5,14,19,21,24,26-28,30-32,36H,4,6-13,15-18,20,22-23,40H2,1-3H3;5,14,19,21,24-26,28-30,34H,3-4,6-13,15-18,20,22,38H2,1-2H3;4,13,16,18,21,23-25,27-29,33H,5-12,14-15,17,19-20,37H2,1-3H3;3*1H/t26?,27?,28?,30?,31-,32+,36-;24?,25?,26?,28?,29-,30+,34-;23?,24?,25?,27?,28-,29+,33-;;;/m000.../s1
• InChIKey: OYRAQIUVJKZUIK-WXVHXUDHSA-N
• XLogP: 19.09
• TPSA: 354.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 40
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2035.84
LogP ≤ 5	19.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-(2-methylpropoxy)propyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;2-methylpropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;trihydrochloride?

The IUPAC name of 3-ethoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-(2-methylpropoxy)propyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;2-methylpropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;trihydrochloride (CID 159402158) is 3-ethoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-(2-methylpropoxy)propyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;2-methylpropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;trihydrochloride.

What is the SMILES notation for 3-ethoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-(2-methylpropoxy)propyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;2-methylpropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;trihydrochloride?

The canonical SMILES for 3-ethoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-(2-methylpropoxy)propyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;2-methylpropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;trihydrochloride is CCOCCCOC(=O)c1cc2cc(CC(=O)[C@@H]3[C@H](C4CCC(OC)CC4)CCN3C(=O)C3CCC([C@H](N)CF)CC3)ccc2o1.COC1CCC([C@@H]2CCN(C(=O)C3CCC([C@H](N)CF)CC3)[C@@H]2C(=O)Cc2ccc3oc(C(=O)OCC(C)C)cc3c2)CC1.COC1CCC([C@@H]2CCN(C(=O)C3CCC([C@H](N)CF)CC3)[C@@H]2C(=O)Cc2ccc3oc(C(=O)OCCCOCC(C)C)cc3c2)CC1.Cl.Cl.Cl.

What is the InChIKey of 3-ethoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-(2-methylpropoxy)propyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;2-methylpropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;trihydrochloride?

The InChIKey is OYRAQIUVJKZUIK-WXVHXUDHSA-N. The full InChI is InChI=1S/C38H55FN2O7.C36H51FN2O7.C35H49FN2O6.3ClH/c1-24(2)23-46-17-4-18-47-38(44)35-21-29-19-25(5-14-34(29)48-35)20-33(42)36-31(26-10-12-30(45-3)13-11-26)15-16-41(36)37(43)28-8-6-27(7-9-28)32(40)22-39;1-3-44-17-4-18-45-36(42)33-21-27-19-23(5-14-32(27)46-33)20-31(40)34-29(24-10-12-28(43-2)13-11-24)15-16-39(34)35(41)26-8-6-25(7-9-26)30(38)22-37;1-21(2)20-43-35(41)32-18-26-16-22(4-13-31(26)44-32)17-30(39)33-28(23-9-11-27(42-3)12-10-23)14-15-38(33)34(40)25-7-5-24(6-8-25)29(37)19-36;;;/h5,14,19,21,24,26-28,30-32,36H,4,6-13,15-18,20,22-23,40H2,1-3H3;5,14,19,21,24-26,28-30,34H,3-4,6-13,15-18,20,22,38H2,1-2H3;4,13,16,18,21,23-25,27-29,33H,5-12,14-15,17,19-20,37H2,1-3H3;3*1H/t26?,27?,28?,30?,31-,32+,36-;24?,25?,26?,28?,29-,30+,34-;23?,24?,25?,27?,28-,29+,33-;;;/m000.../s1.

What are the key properties of 3-ethoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-(2-methylpropoxy)propyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;2-methylpropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;trihydrochloride?

3-ethoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-(2-methylpropoxy)propyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;2-methylpropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;trihydrochloride has a molecular weight of 2035.84 g/mol, XLogP of 19.09, 40 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-(2-methylpropoxy)propyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;2-methylpropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;trihydrochloride is sourced from PubChem (CID 159402158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).