[3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclobutyl] 2-aminoacetate;[3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclobutyl] dihydrogen phosphate;[3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclobutyl] 2-aminoacetate;[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] (2S)-2-aminopropanoate;[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] dihydrogen phosphate

C154H182Cl10F5N13O24P2 — CID 159931917

IUPAC[3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclobutyl] 2-aminoacetate;[3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclobutyl] dihydrogen phosphate;[3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclobutyl] 2-aminoacetate;[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] (2S)-2-aminopropanoate;[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] dihydrogen phosphate
SMILESCC(C)(C)C[C@H]1N[C@@H](C(=O)CC2CC(C)(OC(=O)CN)C2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12.CC(C)(C)C[C@H]1N[C@@H](C(=O)CC2CC(OC(=O)CN)C2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12.CC(C)(C)C[C@H]1N[C@@H](C(=O)CC2CC(OP(=O)(O)O)C2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12.CC(C)(C)C[C@H]1N[C@@H](C(=O)CC2CCC(C)(OP(=O)(O)O)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12.C[C@H](N)C(=O)OC1(C)CCC(CC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1
InChIInChI=1S/C34H42Cl2FN3O4.C31H36Cl2FN3O4.C31H38Cl2FN2O6P.C30H34Cl2FN3O4.C28H32Cl2FN2O6P/c1-18(38)30(42)44-33(5)13-11-19(12-14-33)15-25(41)29-27(21-7-6-8-23(36)28(21)37)34(26(40-29)17-32(2,3)4)22-10-9-20(35)16-24(22)39-31(34)43;1-29(2,3)14-23-31(19-9-8-17(32)11-21(19)36-28(31)40)25(18-6-5-7-20(33)26(18)34)27(37-23)22(38)10-16-12-30(4,13-16)41-24(39)15-35;1-29(2,3)16-24-31(20-9-8-18(32)15-22(20)35-28(31)38)25(19-6-5-7-21(33)26(19)34)27(36-24)23(37)14-17-10-12-30(4,13-11-17)42-43(39,40)41;1-29(2,3)13-23-30(19-8-7-16(31)12-21(19)35-28(30)39)25(18-5-4-6-20(32)26(18)33)27(36-23)22(37)11-15-9-17(10-15)40-24(38)14-34;1-27(2,3)13-22-28(18-8-7-15(29)12-20(18)32-26(28)35)23(17-5-4-6-19(30)24(17)31)25(33-22)21(34)11-14-9-16(10-14)39-40(36,37)38/h6-10,16,18-19,26-27,29,40H,11-15,17,38H2,1-5H3,(H,39,43);5-9,11,16,23,25,27,37H,10,12-15,35H2,1-4H3,(H,36,40);5-9,15,17,24-25,27,36H,10-14,16H2,1-4H3,(H,35,38)(H2,39,40,41);4-8,12,15,17,23,25,27,36H,9-11,13-14,34H2,1-3H3,(H,35,39);4-8,12,14,16,22-23,25,33H,9-11,13H2,1-3H3,(H,32,35)(H2,36,37,38)/t18-,19?,26+,27-,29-,33?,34-;16?,23-,25+,27+,30?,31+;17?,24-,25+,27+,30?,31+;15?,17?,23-,25+,27+,30+;14?,16?,22-,23+,25+,28+/m01111/s1
InChIKeyNZTDOJDCVOMIJE-WNGMXVRISA-N
MW3110.68 g/mol
LogP29.95
Rot. Bonds35

About [3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclobutyl] 2-aminoacetate;[3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclobutyl] dihydrogen phosphate;[3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclobutyl] 2-aminoacetate;[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] (2S)-2-aminopropanoate;[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] dihydrogen phosphate

[3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclobutyl] 2-aminoacetate;[3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclobutyl] dihydrogen phosphate;[3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclobutyl] 2-aminoacetate;[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] (2S)-2-aminopropanoate;[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] dihydrogen phosphate (PubChem CID 159931917) has the molecular formula C154H182Cl10F5N13O24P2 and a molecular weight of 3110.68 g/mol. Its IUPAC name is [3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclobutyl] 2-aminoacetate;[3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclobutyl] dihydrogen phosphate;[3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclobutyl] 2-aminoacetate;[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] (2S)-2-aminopropanoate;[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclobutyl] 2-aminoacetate;[3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclobutyl] dihydrogen phosphate;[3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclobutyl] 2-aminoacetate;[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] (2S)-2-aminopropanoate;[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] dihydrogen phosphate
PubChem CID159931917
Molecular FormulaC154H182Cl10F5N13O24P2
Molecular Weight3110.68 g/mol
Exact Mass3103.97
IUPAC Name[3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclobutyl] 2-aminoacetate;[3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclobutyl] dihydrogen phosphate;[3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclobutyl] 2-aminoacetate;[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] (2S)-2-aminopropanoate;[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] dihydrogen phosphate
SMILESCC(C)(C)C[C@H]1N[C@@H](C(=O)CC2CC(C)(OC(=O)CN)C2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12.CC(C)(C)C[C@H]1N[C@@H](C(=O)CC2CC(OC(=O)CN)C2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12.CC(C)(C)C[C@H]1N[C@@H](C(=O)CC2CC(OP(=O)(O)O)C2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12.CC(C)(C)C[C@H]1N[C@@H](C(=O)CC2CCC(C)(OP(=O)(O)O)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12.C[C@H](N)C(=O)OC1(C)CCC(CC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1
InChIInChI=1S/C34H42Cl2FN3O4.C31H36Cl2FN3O4.C31H38Cl2FN2O6P.C30H34Cl2FN3O4.C28H32Cl2FN2O6P/c1-18(38)30(42)44-33(5)13-11-19(12-14-33)15-25(41)29-27(21-7-6-8-23(36)28(21)37)34(26(40-29)17-32(2,3)4)22-10-9-20(35)16-24(22)39-31(34)43;1-29(2,3)14-23-31(19-9-8-17(32)11-21(19)36-28(31)40)25(18-6-5-7-20(33)26(18)34)27(37-23)22(38)10-16-12-30(4,13-16)41-24(39)15-35;1-29(2,3)16-24-31(20-9-8-18(32)15-22(20)35-28(31)38)25(19-6-5-7-21(33)26(19)34)27(36-24)23(37)14-17-10-12-30(4,13-11-17)42-43(39,40)41;1-29(2,3)13-23-30(19-8-7-16(31)12-21(19)35-28(30)39)25(18-5-4-6-20(32)26(18)33)27(36-23)22(37)11-15-9-17(10-15)40-24(38)14-34;1-27(2,3)13-22-28(18-8-7-15(29)12-20(18)32-26(28)35)23(17-5-4-6-19(30)24(17)31)25(33-22)21(34)11-14-9-16(10-14)39-40(36,37)38/h6-10,16,18-19,26-27,29,40H,11-15,17,38H2,1-5H3,(H,39,43);5-9,11,16,23,25,27,37H,10,12-15,35H2,1-4H3,(H,36,40);5-9,15,17,24-25,27,36H,10-14,16H2,1-4H3,(H,35,38)(H2,39,40,41);4-8,12,15,17,23,25,27,36H,9-11,13-14,34H2,1-3H3,(H,35,39);4-8,12,14,16,22-23,25,33H,9-11,13H2,1-3H3,(H,32,35)(H2,36,37,38)/t18-,19?,26+,27-,29-,33?,34-;16?,23-,25+,27+,30?,31+;17?,24-,25+,27+,30?,31+;15?,17?,23-,25+,27+,30+;14?,16?,22-,23+,25+,28+/m01111/s1
InChIKeyNZTDOJDCVOMIJE-WNGMXVRISA-N
XLogP29.95
TPSA581.48 Ų
H-Bond Donors17
H-Bond Acceptors28
Rotatable Bonds35
Heavy Atoms208
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003110.68
LogP ≤ 529.95
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze [3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclobutyl] 2-aminoacetate;[3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclobutyl] dihydrogen phosphate;[3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclobutyl] 2-aminoacetate;[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] (2S)-2-aminopropanoate;[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] dihydrogen phosphate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclobutyl] 2-aminoacetate;[3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclobutyl] dihydrogen phosphate;[3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclobutyl] 2-aminoacetate;[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] (2S)-2-aminopropanoate;[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] dihydrogen phosphate?
The IUPAC name of [3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclobutyl] 2-aminoacetate;[3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclobutyl] dihydrogen phosphate;[3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclobutyl] 2-aminoacetate;[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] (2S)-2-aminopropanoate;[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] dihydrogen phosphate (CID 159931917) is [3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclobutyl] 2-aminoacetate;[3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclobutyl] dihydrogen phosphate;[3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclobutyl] 2-aminoacetate;[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] (2S)-2-aminopropanoate;[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] dihydrogen phosphate.
What is the SMILES notation for [3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclobutyl] 2-aminoacetate;[3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclobutyl] dihydrogen phosphate;[3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclobutyl] 2-aminoacetate;[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] (2S)-2-aminopropanoate;[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] dihydrogen phosphate?
The canonical SMILES for [3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclobutyl] 2-aminoacetate;[3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclobutyl] dihydrogen phosphate;[3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclobutyl] 2-aminoacetate;[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] (2S)-2-aminopropanoate;[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] dihydrogen phosphate is CC(C)(C)C[C@H]1N[C@@H](C(=O)CC2CC(C)(OC(=O)CN)C2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12.CC(C)(C)C[C@H]1N[C@@H](C(=O)CC2CC(OC(=O)CN)C2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12.CC(C)(C)C[C@H]1N[C@@H](C(=O)CC2CC(OP(=O)(O)O)C2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12.CC(C)(C)C[C@H]1N[C@@H](C(=O)CC2CCC(C)(OP(=O)(O)O)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12.C[C@H](N)C(=O)OC1(C)CCC(CC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1.
What is the InChIKey of [3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclobutyl] 2-aminoacetate;[3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclobutyl] dihydrogen phosphate;[3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclobutyl] 2-aminoacetate;[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] (2S)-2-aminopropanoate;[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] dihydrogen phosphate?
The InChIKey is NZTDOJDCVOMIJE-WNGMXVRISA-N. The full InChI is InChI=1S/C34H42Cl2FN3O4.C31H36Cl2FN3O4.C31H38Cl2FN2O6P.C30H34Cl2FN3O4.C28H32Cl2FN2O6P/c1-18(38)30(42)44-33(5)13-11-19(12-14-33)15-25(41)29-27(21-7-6-8-23(36)28(21)37)34(26(40-29)17-32(2,3)4)22-10-9-20(35)16-24(22)39-31(34)43;1-29(2,3)14-23-31(19-9-8-17(32)11-21(19)36-28(31)40)25(18-6-5-7-20(33)26(18)34)27(37-23)22(38)10-16-12-30(4,13-16)41-24(39)15-35;1-29(2,3)16-24-31(20-9-8-18(32)15-22(20)35-28(31)38)25(19-6-5-7-21(33)26(19)34)27(36-24)23(37)14-17-10-12-30(4,13-11-17)42-43(39,40)41;1-29(2,3)13-23-30(19-8-7-16(31)12-21(19)35-28(30)39)25(18-5-4-6-20(32)26(18)33)27(36-23)22(37)11-15-9-17(10-15)40-24(38)14-34;1-27(2,3)13-22-28(18-8-7-15(29)12-20(18)32-26(28)35)23(17-5-4-6-19(30)24(17)31)25(33-22)21(34)11-14-9-16(10-14)39-40(36,37)38/h6-10,16,18-19,26-27,29,40H,11-15,17,38H2,1-5H3,(H,39,43);5-9,11,16,23,25,27,37H,10,12-15,35H2,1-4H3,(H,36,40);5-9,15,17,24-25,27,36H,10-14,16H2,1-4H3,(H,35,38)(H2,39,40,41);4-8,12,15,17,23,25,27,36H,9-11,13-14,34H2,1-3H3,(H,35,39);4-8,12,14,16,22-23,25,33H,9-11,13H2,1-3H3,(H,32,35)(H2,36,37,38)/t18-,19?,26+,27-,29-,33?,34-;16?,23-,25+,27+,30?,31+;17?,24-,25+,27+,30?,31+;15?,17?,23-,25+,27+,30+;14?,16?,22-,23+,25+,28+/m01111/s1.
What are the key properties of [3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclobutyl] 2-aminoacetate;[3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclobutyl] dihydrogen phosphate;[3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclobutyl] 2-aminoacetate;[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] (2S)-2-aminopropanoate;[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] dihydrogen phosphate?
[3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclobutyl] 2-aminoacetate;[3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclobutyl] dihydrogen phosphate;[3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclobutyl] 2-aminoacetate;[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] (2S)-2-aminopropanoate;[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] dihydrogen phosphate has a molecular weight of 3110.68 g/mol, XLogP of 29.95, 35 rotatable bonds, 17 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclobutyl] 2-aminoacetate;[3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclobutyl] dihydrogen phosphate;[3-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclobutyl] 2-aminoacetate;[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] (2S)-2-aminopropanoate;[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]-1-methylcyclohexyl] dihydrogen phosphate is sourced from PubChem (CID 159931917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).