[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[1-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propanoate;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-phenoxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid;propan-2-yl (2S)-2-[[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate

C143H170Cl3F7N14O39P4 — CID 158397485

IUPAC[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[1-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propanoate;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-phenoxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid;propan-2-yl (2S)-2-[[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCP(=O)(N[C@@H](C)C(=O)OC(C)C)N[C@@H](C)C(=O)OC(C)C)ccc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)ccc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Oc3ccccc3)c2)c2cc(OCP(=O)(O)O)ccc12.CCC(=O)OC(OP(=O)(COc1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1)OC(OC(=O)CC)C(C)C)C(C)C
InChIInChI=1S/C39H49ClF2N3O11P.C37H47ClF2N5O9P.C37H45ClF2N3O11P.C30H29FN3O8P/c1-8-34(48)53-38(22(3)4)55-57(51,56-39(23(5)6)54-35(49)9-2)21-52-27-13-14-28-29(24(7)46)19-44(31(28)16-27)20-33(47)45-18-26(41)15-32(45)37(50)43-17-25-11-10-12-30(40)36(25)42;1-20(2)53-36(49)22(5)42-55(51,43-23(6)37(50)54-21(3)4)19-52-27-11-12-28-29(24(7)46)17-44(31(28)14-27)18-33(47)45-16-26(39)13-32(45)35(48)41-15-25-9-8-10-30(38)34(25)40;1-22(44)27-17-42(18-31(45)43-16-24(39)13-30(43)33(46)41-15-23-9-8-10-28(38)32(23)40)29-14-25(11-12-26(27)29)52-21-55(49,53-19-50-34(47)36(2,3)4)54-20-51-35(48)37(5,6)7;1-19(35)26-16-33(27-14-23(10-11-25(26)27)41-18-43(38,39)40)17-29(36)34-15-20(31)12-28(34)30(37)32-21-6-5-9-24(13-21)42-22-7-3-2-4-8-22/h10-14,16,19,22-23,26,32,38-39H,8-9,15,17-18,20-21H2,1-7H3,(H,43,50);8-12,14,17,20-23,26,32H,13,15-16,18-19H2,1-7H3,(H,41,48)(H2,42,43,51);8-12,14,17,24,30H,13,15-16,18-21H2,1-7H3,(H,41,46);2-11,13-14,16,20,28H,12,15,17-18H2,1H3,(H,32,37)(H2,38,39,40)/t26-,32+,38?,39?,57?;22-,23-,26+,32-;24-,30+;20-,28+/m1011/s1
InChIKeyGXRPBCLZIRGVMJ-IXCSZPQNSA-N
MW3072.23 g/mol
LogP23.88
Rot. Bonds61

About [[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[1-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propanoate;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-phenoxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid;propan-2-yl (2S)-2-[[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate

[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[1-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propanoate;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-phenoxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid;propan-2-yl (2S)-2-[[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 158397485) has the molecular formula C143H170Cl3F7N14O39P4 and a molecular weight of 3072.23 g/mol. Its IUPAC name is [[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[1-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propanoate;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-phenoxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid;propan-2-yl (2S)-2-[[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate.

Molecular Properties

Compound Name[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[1-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propanoate;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-phenoxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid;propan-2-yl (2S)-2-[[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
PubChem CID158397485
Molecular FormulaC143H170Cl3F7N14O39P4
Molecular Weight3072.23 g/mol
Exact Mass3068.97
IUPAC Name[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[1-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propanoate;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-phenoxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid;propan-2-yl (2S)-2-[[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCP(=O)(N[C@@H](C)C(=O)OC(C)C)N[C@@H](C)C(=O)OC(C)C)ccc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)ccc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Oc3ccccc3)c2)c2cc(OCP(=O)(O)O)ccc12.CCC(=O)OC(OP(=O)(COc1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1)OC(OC(=O)CC)C(C)C)C(C)C
InChIInChI=1S/C39H49ClF2N3O11P.C37H47ClF2N5O9P.C37H45ClF2N3O11P.C30H29FN3O8P/c1-8-34(48)53-38(22(3)4)55-57(51,56-39(23(5)6)54-35(49)9-2)21-52-27-13-14-28-29(24(7)46)19-44(31(28)16-27)20-33(47)45-18-26(41)15-32(45)37(50)43-17-25-11-10-12-30(40)36(25)42;1-20(2)53-36(49)22(5)42-55(51,43-23(6)37(50)54-21(3)4)19-52-27-11-12-28-29(24(7)46)17-44(31(28)14-27)18-33(47)45-16-26(39)13-32(45)35(48)41-15-25-9-8-10-30(38)34(25)40;1-22(44)27-17-42(18-31(45)43-16-24(39)13-30(43)33(46)41-15-23-9-8-10-28(38)32(23)40)29-14-25(11-12-26(27)29)52-21-55(49,53-19-50-34(47)36(2,3)4)54-20-51-35(48)37(5,6)7;1-19(35)26-16-33(27-14-23(10-11-25(26)27)41-18-43(38,39)40)17-29(36)34-15-20(31)12-28(34)30(37)32-21-6-5-9-24(13-21)42-22-7-3-2-4-8-22/h10-14,16,19,22-23,26,32,38-39H,8-9,15,17-18,20-21H2,1-7H3,(H,43,50);8-12,14,17,20-23,26,32H,13,15-16,18-19H2,1-7H3,(H,41,48)(H2,42,43,51);8-12,14,17,24,30H,13,15-16,18-21H2,1-7H3,(H,41,46);2-11,13-14,16,20,28H,12,15,17-18H2,1H3,(H,32,37)(H2,38,39,40)/t26-,32+,38?,39?,57?;22-,23-,26+,32-;24-,30+;20-,28+/m1011/s1
InChIKeyGXRPBCLZIRGVMJ-IXCSZPQNSA-N
XLogP23.88
TPSA659.31 Ų
H-Bond Donors8
H-Bond Acceptors41
Rotatable Bonds61
Heavy Atoms210
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003072.23
LogP ≤ 523.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

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

Analyze [[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[1-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propanoate;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-phenoxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid;propan-2-yl (2S)-2-[[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate with MolForge

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Related Compounds

(((3-acetyl-1-(2-((2S,4R)-2-(3-chloro-2-fluorobenzylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indol-6-yloxy)methyl)(hydro-xy)phosphoryloxy)meth-yl isopropyl carbonate
CID 118324801
(((3-acetyl-1-(2-((2S,4R)-2-(3-chloro-2-fluorobenzylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indol-6-yloxy)methyl)phosph-oryl)bis(oxy)bis(meth-ylene) bis(2,2-dimethylpropanoate)
CID 118333619
(((3-acetyl-1-(2-((2S,4R)-2-(3-chloro-2-fluorobenzylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indol-6-yloxy)methyl)phospho-ryl)bis(oxy)bis(methylene) isopropyl dicarbonate
CID 118333626
(2S,2''S)-isopropyl 2,2''-(((3-acetyl-1-(2-((2S,4R)-2-(3-chloro-2-fluorobenzylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indol-6-yloxy)methyl)phosph-oryl)bis(azanediyl)di-propanoate
CID 118333627
1,1''-(((3-acetyl-1-(2-((2S,4R)-2-(3-chloro-2-fluorobenzylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indol-6-yloxy)methyl)phosph-oryl)bis(oxy)bis(2-methylpropane-1,1-diyl) dipropionate
CID 118333628
3-(hexadecyloxy)propyl hydrogen (3-acetyl-1-(2-((2S,4R)-2-(3-chloro-2-fluorobenzylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indol-6-yloxy)methylphosphonate
CID 118336012
[3-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxy-3-oxopropyl]phosphonic acid
CID 118324214
[3-Acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
CID 118324802
[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(carboxyoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 118330324
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(carboxyoxymethoxy)phosphinic acid
CID 118330325
[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(methoxymethoxy)phosphoryl]oxymethyl acetate
CID 118330336
[1-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(1-acetyloxy-2-methylpropoxy)phosphoryl]oxy-2-methylpropyl] propanoate
CID 118330339

Frequently Asked Questions

What is the IUPAC name of [[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[1-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propanoate;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-phenoxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid;propan-2-yl (2S)-2-[[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate?
The IUPAC name of [[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[1-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propanoate;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-phenoxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid;propan-2-yl (2S)-2-[[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate (CID 158397485) is [[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[1-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propanoate;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-phenoxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid;propan-2-yl (2S)-2-[[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate.
What is the SMILES notation for [[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[1-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propanoate;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-phenoxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid;propan-2-yl (2S)-2-[[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate?
The canonical SMILES for [[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[1-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propanoate;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-phenoxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid;propan-2-yl (2S)-2-[[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCP(=O)(N[C@@H](C)C(=O)OC(C)C)N[C@@H](C)C(=O)OC(C)C)ccc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)ccc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Oc3ccccc3)c2)c2cc(OCP(=O)(O)O)ccc12.CCC(=O)OC(OP(=O)(COc1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1)OC(OC(=O)CC)C(C)C)C(C)C.
What is the InChIKey of [[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[1-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propanoate;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-phenoxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid;propan-2-yl (2S)-2-[[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate?
The InChIKey is GXRPBCLZIRGVMJ-IXCSZPQNSA-N. The full InChI is InChI=1S/C39H49ClF2N3O11P.C37H47ClF2N5O9P.C37H45ClF2N3O11P.C30H29FN3O8P/c1-8-34(48)53-38(22(3)4)55-57(51,56-39(23(5)6)54-35(49)9-2)21-52-27-13-14-28-29(24(7)46)19-44(31(28)16-27)20-33(47)45-18-26(41)15-32(45)37(50)43-17-25-11-10-12-30(40)36(25)42;1-20(2)53-36(49)22(5)42-55(51,43-23(6)37(50)54-21(3)4)19-52-27-11-12-28-29(24(7)46)17-44(31(28)14-27)18-33(47)45-16-26(39)13-32(45)35(48)41-15-25-9-8-10-30(38)34(25)40;1-22(44)27-17-42(18-31(45)43-16-24(39)13-30(43)33(46)41-15-23-9-8-10-28(38)32(23)40)29-14-25(11-12-26(27)29)52-21-55(49,53-19-50-34(47)36(2,3)4)54-20-51-35(48)37(5,6)7;1-19(35)26-16-33(27-14-23(10-11-25(26)27)41-18-43(38,39)40)17-29(36)34-15-20(31)12-28(34)30(37)32-21-6-5-9-24(13-21)42-22-7-3-2-4-8-22/h10-14,16,19,22-23,26,32,38-39H,8-9,15,17-18,20-21H2,1-7H3,(H,43,50);8-12,14,17,20-23,26,32H,13,15-16,18-19H2,1-7H3,(H,41,48)(H2,42,43,51);8-12,14,17,24,30H,13,15-16,18-21H2,1-7H3,(H,41,46);2-11,13-14,16,20,28H,12,15,17-18H2,1H3,(H,32,37)(H2,38,39,40)/t26-,32+,38?,39?,57?;22-,23-,26+,32-;24-,30+;20-,28+/m1011/s1.
What are the key properties of [[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[1-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propanoate;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-phenoxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid;propan-2-yl (2S)-2-[[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate?
[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[1-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propanoate;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-phenoxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid;propan-2-yl (2S)-2-[[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate has a molecular weight of 3072.23 g/mol, XLogP of 23.88, 61 rotatable bonds, 8 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[1-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propanoate;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-phenoxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid;propan-2-yl (2S)-2-[[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 158397485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).