[3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid;(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid

C127H154Cl3F8N11O28P4 — CID 162195409

IUPAC[3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid;(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@H](C)c2cccc(Cl)c2F)c2cc(OCP(C)(=O)O)ccc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc(C)c(F)c2)c2cc(OCP(=O)(O)O)ccc12.CCCCCCCCCCCCCCCCOCCCOP(=O)(O)COc1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)CCc3cccc(Cl)c3F)c2c1.CCOP(=O)(COc1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)N[C@H](C)c3cccc(Cl)c3F)c2c1)OCC
InChIInChI=1S/C45H64ClF2N2O8P.C30H35ClF2N3O7P.C27H29ClF2N3O6P.C25H26F2N3O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-56-26-18-27-58-59(54,55)33-57-37-22-23-38-39(34(2)51)31-49(41(38)29-37)32-44(53)50-30-36(47)28-42(50)43(52)24-21-35-19-17-20-40(46)45(35)48;1-5-42-44(40,43-6-2)17-41-21-10-11-23-24(19(4)37)15-35(26(23)13-21)16-28(38)36-14-20(32)12-27(36)30(39)34-18(3)22-8-7-9-25(31)29(22)33;1-15(19-5-4-6-22(28)26(19)30)31-27(36)24-9-17(29)11-33(24)25(35)13-32-12-21(16(2)34)20-8-7-18(10-23(20)32)39-14-40(3,37)38;1-14-3-4-17(8-21(14)27)28-25(33)23-7-16(26)10-30(23)24(32)12-29-11-20(15(2)31)19-6-5-18(9-22(19)29)37-13-38(34,35)36/h17,19-20,22-23,29,31,36,42H,3-16,18,21,24-28,30,32-33H2,1-2H3,(H,54,55);7-11,13,15,18,20,27H,5-6,12,14,16-17H2,1-4H3,(H,34,39);4-8,10,12,15,17,24H,9,11,13-14H2,1-3H3,(H,31,36)(H,37,38);3-6,8-9,11,16,23H,7,10,12-13H2,1-2H3,(H,28,33)(H2,34,35,36)/t36-,42+;18-,20-,27+;15-,17-,24+;16-,23+/m1111/s1
InChIKeyZQWFTIFFEGEEND-OUHNNBHLSA-N
MW2664.92 g/mol
LogP25.33
Rot. Bonds60

About [3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid;(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid

[3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid;(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid (PubChem CID 162195409) has the molecular formula C127H154Cl3F8N11O28P4 and a molecular weight of 2664.92 g/mol. Its IUPAC name is [3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid;(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid;(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid
PubChem CID162195409
Molecular FormulaC127H154Cl3F8N11O28P4
Molecular Weight2664.92 g/mol
Exact Mass2661.89
IUPAC Name[3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid;(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@H](C)c2cccc(Cl)c2F)c2cc(OCP(C)(=O)O)ccc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc(C)c(F)c2)c2cc(OCP(=O)(O)O)ccc12.CCCCCCCCCCCCCCCCOCCCOP(=O)(O)COc1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)CCc3cccc(Cl)c3F)c2c1.CCOP(=O)(COc1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)N[C@H](C)c3cccc(Cl)c3F)c2c1)OCC
InChIInChI=1S/C45H64ClF2N2O8P.C30H35ClF2N3O7P.C27H29ClF2N3O6P.C25H26F2N3O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-56-26-18-27-58-59(54,55)33-57-37-22-23-38-39(34(2)51)31-49(41(38)29-37)32-44(53)50-30-36(47)28-42(50)43(52)24-21-35-19-17-20-40(46)45(35)48;1-5-42-44(40,43-6-2)17-41-21-10-11-23-24(19(4)37)15-35(26(23)13-21)16-28(38)36-14-20(32)12-27(36)30(39)34-18(3)22-8-7-9-25(31)29(22)33;1-15(19-5-4-6-22(28)26(19)30)31-27(36)24-9-17(29)11-33(24)25(35)13-32-12-21(16(2)34)20-8-7-18(10-23(20)32)39-14-40(3,37)38;1-14-3-4-17(8-21(14)27)28-25(33)23-7-16(26)10-30(23)24(32)12-29-11-20(15(2)31)19-6-5-18(9-22(19)29)37-13-38(34,35)36/h17,19-20,22-23,29,31,36,42H,3-16,18,21,24-28,30,32-33H2,1-2H3,(H,54,55);7-11,13,15,18,20,27H,5-6,12,14,16-17H2,1-4H3,(H,34,39);4-8,10,12,15,17,24H,9,11,13-14H2,1-3H3,(H,31,36)(H,37,38);3-6,8-9,11,16,23H,7,10,12-13H2,1-2H3,(H,28,33)(H2,34,35,36)/t36-,42+;18-,20-,27+;15-,17-,24+;16-,23+/m1111/s1
InChIKeyZQWFTIFFEGEEND-OUHNNBHLSA-N
XLogP25.33
TPSA496.65 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds60
Heavy Atoms181
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002664.92
LogP ≤ 525.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze [3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid;(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid with MolForge

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Related Compounds

[3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid
CID 130318490
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethyl-methylphosphinic acid
CID 130318487
1-[2-[3-acetyl-6-[[ethoxy(ethyl)phosphoryl]methoxy]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 123194080
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 118333627
[3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid
CID 129106692
(2S,4R)-1-[2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118322246
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethoxyphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid;1-[(2S,4R)-1-[2-(3-acetyl-6-diphenoxyphosphorylindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid
CID 162201664
1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxyindole-3-carboxamide
CID 159467946
(4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 135171846
[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-phenylphosphinic acid
CID 123887546
3-[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]prop-2-ynoic acid
CID 158535883
tert-butyl N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]carbamate
CID 118322387

Frequently Asked Questions

What is the IUPAC name of [3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid;(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid?
The IUPAC name of [3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid;(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid (CID 162195409) is [3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid;(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid.
What is the SMILES notation for [3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid;(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid?
The canonical SMILES for [3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid;(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@H](C)c2cccc(Cl)c2F)c2cc(OCP(C)(=O)O)ccc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc(C)c(F)c2)c2cc(OCP(=O)(O)O)ccc12.CCCCCCCCCCCCCCCCOCCCOP(=O)(O)COc1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)CCc3cccc(Cl)c3F)c2c1.CCOP(=O)(COc1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)N[C@H](C)c3cccc(Cl)c3F)c2c1)OCC.
What is the InChIKey of [3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid;(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid?
The InChIKey is ZQWFTIFFEGEEND-OUHNNBHLSA-N. The full InChI is InChI=1S/C45H64ClF2N2O8P.C30H35ClF2N3O7P.C27H29ClF2N3O6P.C25H26F2N3O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-56-26-18-27-58-59(54,55)33-57-37-22-23-38-39(34(2)51)31-49(41(38)29-37)32-44(53)50-30-36(47)28-42(50)43(52)24-21-35-19-17-20-40(46)45(35)48;1-5-42-44(40,43-6-2)17-41-21-10-11-23-24(19(4)37)15-35(26(23)13-21)16-28(38)36-14-20(32)12-27(36)30(39)34-18(3)22-8-7-9-25(31)29(22)33;1-15(19-5-4-6-22(28)26(19)30)31-27(36)24-9-17(29)11-33(24)25(35)13-32-12-21(16(2)34)20-8-7-18(10-23(20)32)39-14-40(3,37)38;1-14-3-4-17(8-21(14)27)28-25(33)23-7-16(26)10-30(23)24(32)12-29-11-20(15(2)31)19-6-5-18(9-22(19)29)37-13-38(34,35)36/h17,19-20,22-23,29,31,36,42H,3-16,18,21,24-28,30,32-33H2,1-2H3,(H,54,55);7-11,13,15,18,20,27H,5-6,12,14,16-17H2,1-4H3,(H,34,39);4-8,10,12,15,17,24H,9,11,13-14H2,1-3H3,(H,31,36)(H,37,38);3-6,8-9,11,16,23H,7,10,12-13H2,1-2H3,(H,28,33)(H2,34,35,36)/t36-,42+;18-,20-,27+;15-,17-,24+;16-,23+/m1111/s1.
What are the key properties of [3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid;(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid?
[3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid;(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid has a molecular weight of 2664.92 g/mol, XLogP of 25.33, 60 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyl-1-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-methylphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid;(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid is sourced from PubChem (CID 162195409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).