2,2-dimethylpropanoyloxymethyl 4-[2-[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-2-fluorobenzoate;2,2-dimethylpropanoyloxymethyl 4-[2-[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2-fluorobenzoate;2,2-dimethylpropanoyloxymethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;methane;2-morpholin-4-ylethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-morpholin-4-ylpropyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;trihydrochloride

C179H254Cl3F5N12O31 — CID 158652556

IUPAC2,2-dimethylpropanoyloxymethyl 4-[2-[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-2-fluorobenzoate;2,2-dimethylpropanoyloxymethyl 4-[2-[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2-fluorobenzoate;2,2-dimethylpropanoyloxymethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;methane;2-morpholin-4-ylethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-morpholin-4-ylpropyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;trihydrochloride
SMILESC.C.CC(C)(C)C(=O)OCOC(=O)c1cc2cc(CC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC(C(N)CF)CC3)ccc2o1.CC(N)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc(C(=O)OCOC(=O)C(C)(C)C)c(F)c2)CC1.CC(N)C1CCC(C(=O)N2CC[C@@H](c3ccccc3)[C@H]2C(=O)Cc2ccc(C(=O)OCOC(=O)C(C)(C)C)c(F)c2)CC1.Cl.Cl.Cl.NC(CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc3oc(C(=O)OCCCN4CCOCC4)cc3c2)CC1.NC(CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc3oc(C(=O)OCCN4CCOCC4)cc3c2)CC1
InChIInChI=1S/C37H52FN3O6.C36H50FN3O6.C36H49FN2O7.C34H49FN2O6.C34H43FN2O6.2CH4.3ClH/c38-24-31(39)27-8-10-28(11-9-27)36(43)41-15-13-30(26-5-2-1-3-6-26)35(41)32(42)22-25-7-12-33-29(21-25)23-34(47-33)37(44)46-18-4-14-40-16-19-45-20-17-40;37-23-30(38)26-7-9-27(10-8-26)35(42)40-13-12-29(25-4-2-1-3-5-25)34(40)31(41)21-24-6-11-32-28(20-24)22-33(46-32)36(43)45-19-16-39-14-17-44-18-15-39;1-36(2,3)35(43)45-21-44-34(42)31-19-26-17-22(9-14-30(26)46-31)18-29(40)32-27(23-7-5-4-6-8-23)15-16-39(32)33(41)25-12-10-24(11-13-25)28(38)20-37;2*1-21(36)23-11-13-25(14-12-23)31(39)37-17-16-26(24-8-6-5-7-9-24)30(37)29(38)19-22-10-15-27(28(35)18-22)32(40)42-20-43-33(41)34(2,3)4;;;;;/h7,12,21,23,26-28,30-31,35H,1-6,8-11,13-20,22,24,39H2;6,11,20,22,25-27,29-30,34H,1-5,7-10,12-19,21,23,38H2;9,14,17,19,23-25,27-28,32H,4-8,10-13,15-16,18,20-21,38H2,1-3H3;10,15,18,21,23-26,30H,5-9,11-14,16-17,19-20,36H2,1-4H3;5-10,15,18,21,23,25-26,30H,11-14,16-17,19-20,36H2,1-4H3;2*1H4;3*1H/t27?,28?,30-,31?,35-;26?,27?,29-,30?,34-;24?,25?,27-,28?,32-;2*21?,23?,25?,26-,30-;;;;;/m00000...../s1
InChIKeyXNOFAEWKWCBBDK-MCOODXOTSA-N
MW3271.40 g/mol
LogP29.72
Rot. Bonds51

About 2,2-dimethylpropanoyloxymethyl 4-[2-[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-2-fluorobenzoate;2,2-dimethylpropanoyloxymethyl 4-[2-[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2-fluorobenzoate;2,2-dimethylpropanoyloxymethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;methane;2-morpholin-4-ylethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-morpholin-4-ylpropyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;trihydrochloride

2,2-dimethylpropanoyloxymethyl 4-[2-[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-2-fluorobenzoate;2,2-dimethylpropanoyloxymethyl 4-[2-[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2-fluorobenzoate;2,2-dimethylpropanoyloxymethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;methane;2-morpholin-4-ylethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-morpholin-4-ylpropyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;trihydrochloride (PubChem CID 158652556) has the molecular formula C179H254Cl3F5N12O31 and a molecular weight of 3271.40 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 4-[2-[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-2-fluorobenzoate;2,2-dimethylpropanoyloxymethyl 4-[2-[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2-fluorobenzoate;2,2-dimethylpropanoyloxymethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;methane;2-morpholin-4-ylethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-morpholin-4-ylpropyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;trihydrochloride.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl 4-[2-[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-2-fluorobenzoate;2,2-dimethylpropanoyloxymethyl 4-[2-[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2-fluorobenzoate;2,2-dimethylpropanoyloxymethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;methane;2-morpholin-4-ylethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-morpholin-4-ylpropyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;trihydrochloride
PubChem CID158652556
Molecular FormulaC179H254Cl3F5N12O31
Molecular Weight3271.40 g/mol
Exact Mass3267.77
IUPAC Name2,2-dimethylpropanoyloxymethyl 4-[2-[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-2-fluorobenzoate;2,2-dimethylpropanoyloxymethyl 4-[2-[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2-fluorobenzoate;2,2-dimethylpropanoyloxymethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;methane;2-morpholin-4-ylethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-morpholin-4-ylpropyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;trihydrochloride
SMILESC.C.CC(C)(C)C(=O)OCOC(=O)c1cc2cc(CC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC(C(N)CF)CC3)ccc2o1.CC(N)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc(C(=O)OCOC(=O)C(C)(C)C)c(F)c2)CC1.CC(N)C1CCC(C(=O)N2CC[C@@H](c3ccccc3)[C@H]2C(=O)Cc2ccc(C(=O)OCOC(=O)C(C)(C)C)c(F)c2)CC1.Cl.Cl.Cl.NC(CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc3oc(C(=O)OCCCN4CCOCC4)cc3c2)CC1.NC(CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc3oc(C(=O)OCCN4CCOCC4)cc3c2)CC1
InChIInChI=1S/C37H52FN3O6.C36H50FN3O6.C36H49FN2O7.C34H49FN2O6.C34H43FN2O6.2CH4.3ClH/c38-24-31(39)27-8-10-28(11-9-27)36(43)41-15-13-30(26-5-2-1-3-6-26)35(41)32(42)22-25-7-12-33-29(21-25)23-34(47-33)37(44)46-18-4-14-40-16-19-45-20-17-40;37-23-30(38)26-7-9-27(10-8-26)35(42)40-13-12-29(25-4-2-1-3-5-25)34(40)31(41)21-24-6-11-32-28(20-24)22-33(46-32)36(43)45-19-16-39-14-17-44-18-15-39;1-36(2,3)35(43)45-21-44-34(42)31-19-26-17-22(9-14-30(26)46-31)18-29(40)32-27(23-7-5-4-6-8-23)15-16-39(32)33(41)25-12-10-24(11-13-25)28(38)20-37;2*1-21(36)23-11-13-25(14-12-23)31(39)37-17-16-26(24-8-6-5-7-9-24)30(37)29(38)19-22-10-15-27(28(35)18-22)32(40)42-20-43-33(41)34(2,3)4;;;;;/h7,12,21,23,26-28,30-31,35H,1-6,8-11,13-20,22,24,39H2;6,11,20,22,25-27,29-30,34H,1-5,7-10,12-19,21,23,38H2;9,14,17,19,23-25,27-28,32H,4-8,10-13,15-16,18,20-21,38H2,1-3H3;10,15,18,21,23-26,30H,5-9,11-14,16-17,19-20,36H2,1-4H3;5-10,15,18,21,23,25-26,30H,11-14,16-17,19-20,36H2,1-4H3;2*1H4;3*1H/t27?,28?,30-,31?,35-;26?,27?,29-,30?,34-;24?,25?,27-,28?,32-;2*21?,23?,25?,26-,30-;;;;;/m00000...../s1
InChIKeyXNOFAEWKWCBBDK-MCOODXOTSA-N
XLogP29.72
TPSA591.76 Ų
H-Bond Donors5
H-Bond Acceptors38
Rotatable Bonds51
Heavy Atoms230
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003271.40
LogP ≤ 529.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,2-dimethylpropanoyloxymethyl 4-[2-[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-2-fluorobenzoate;2,2-dimethylpropanoyloxymethyl 4-[2-[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2-fluorobenzoate;2,2-dimethylpropanoyloxymethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;methane;2-morpholin-4-ylethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-morpholin-4-ylpropyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;trihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl 4-[2-[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-2-fluorobenzoate;2,2-dimethylpropanoyloxymethyl 4-[2-[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2-fluorobenzoate;2,2-dimethylpropanoyloxymethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;methane;2-morpholin-4-ylethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-morpholin-4-ylpropyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;trihydrochloride?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl 4-[2-[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-2-fluorobenzoate;2,2-dimethylpropanoyloxymethyl 4-[2-[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2-fluorobenzoate;2,2-dimethylpropanoyloxymethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;methane;2-morpholin-4-ylethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-morpholin-4-ylpropyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;trihydrochloride (CID 158652556) is 2,2-dimethylpropanoyloxymethyl 4-[2-[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-2-fluorobenzoate;2,2-dimethylpropanoyloxymethyl 4-[2-[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2-fluorobenzoate;2,2-dimethylpropanoyloxymethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;methane;2-morpholin-4-ylethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-morpholin-4-ylpropyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;trihydrochloride.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 4-[2-[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-2-fluorobenzoate;2,2-dimethylpropanoyloxymethyl 4-[2-[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2-fluorobenzoate;2,2-dimethylpropanoyloxymethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;methane;2-morpholin-4-ylethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-morpholin-4-ylpropyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;trihydrochloride?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 4-[2-[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-2-fluorobenzoate;2,2-dimethylpropanoyloxymethyl 4-[2-[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2-fluorobenzoate;2,2-dimethylpropanoyloxymethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;methane;2-morpholin-4-ylethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-morpholin-4-ylpropyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;trihydrochloride is C.C.CC(C)(C)C(=O)OCOC(=O)c1cc2cc(CC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC(C(N)CF)CC3)ccc2o1.CC(N)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc(C(=O)OCOC(=O)C(C)(C)C)c(F)c2)CC1.CC(N)C1CCC(C(=O)N2CC[C@@H](c3ccccc3)[C@H]2C(=O)Cc2ccc(C(=O)OCOC(=O)C(C)(C)C)c(F)c2)CC1.Cl.Cl.Cl.NC(CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc3oc(C(=O)OCCCN4CCOCC4)cc3c2)CC1.NC(CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc3oc(C(=O)OCCN4CCOCC4)cc3c2)CC1.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 4-[2-[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-2-fluorobenzoate;2,2-dimethylpropanoyloxymethyl 4-[2-[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2-fluorobenzoate;2,2-dimethylpropanoyloxymethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;methane;2-morpholin-4-ylethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-morpholin-4-ylpropyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;trihydrochloride?
The InChIKey is XNOFAEWKWCBBDK-MCOODXOTSA-N. The full InChI is InChI=1S/C37H52FN3O6.C36H50FN3O6.C36H49FN2O7.C34H49FN2O6.C34H43FN2O6.2CH4.3ClH/c38-24-31(39)27-8-10-28(11-9-27)36(43)41-15-13-30(26-5-2-1-3-6-26)35(41)32(42)22-25-7-12-33-29(21-25)23-34(47-33)37(44)46-18-4-14-40-16-19-45-20-17-40;37-23-30(38)26-7-9-27(10-8-26)35(42)40-13-12-29(25-4-2-1-3-5-25)34(40)31(41)21-24-6-11-32-28(20-24)22-33(46-32)36(43)45-19-16-39-14-17-44-18-15-39;1-36(2,3)35(43)45-21-44-34(42)31-19-26-17-22(9-14-30(26)46-31)18-29(40)32-27(23-7-5-4-6-8-23)15-16-39(32)33(41)25-12-10-24(11-13-25)28(38)20-37;2*1-21(36)23-11-13-25(14-12-23)31(39)37-17-16-26(24-8-6-5-7-9-24)30(37)29(38)19-22-10-15-27(28(35)18-22)32(40)42-20-43-33(41)34(2,3)4;;;;;/h7,12,21,23,26-28,30-31,35H,1-6,8-11,13-20,22,24,39H2;6,11,20,22,25-27,29-30,34H,1-5,7-10,12-19,21,23,38H2;9,14,17,19,23-25,27-28,32H,4-8,10-13,15-16,18,20-21,38H2,1-3H3;10,15,18,21,23-26,30H,5-9,11-14,16-17,19-20,36H2,1-4H3;5-10,15,18,21,23,25-26,30H,11-14,16-17,19-20,36H2,1-4H3;2*1H4;3*1H/t27?,28?,30-,31?,35-;26?,27?,29-,30?,34-;24?,25?,27-,28?,32-;2*21?,23?,25?,26-,30-;;;;;/m00000...../s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl 4-[2-[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-2-fluorobenzoate;2,2-dimethylpropanoyloxymethyl 4-[2-[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2-fluorobenzoate;2,2-dimethylpropanoyloxymethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;methane;2-morpholin-4-ylethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-morpholin-4-ylpropyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;trihydrochloride?
2,2-dimethylpropanoyloxymethyl 4-[2-[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-2-fluorobenzoate;2,2-dimethylpropanoyloxymethyl 4-[2-[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2-fluorobenzoate;2,2-dimethylpropanoyloxymethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;methane;2-morpholin-4-ylethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-morpholin-4-ylpropyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;trihydrochloride has a molecular weight of 3271.40 g/mol, XLogP of 29.72, 51 rotatable bonds, 5 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl 4-[2-[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-2-fluorobenzoate;2,2-dimethylpropanoyloxymethyl 4-[2-[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2-fluorobenzoate;2,2-dimethylpropanoyloxymethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;methane;2-morpholin-4-ylethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-morpholin-4-ylpropyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;trihydrochloride is sourced from PubChem (CID 158652556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).