[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-[ethoxy(hydroxy)phosphoryl]indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid

C78H77Cl3F6N9O18P3 — CID 123957103

IUPAC[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-[ethoxy(hydroxy)phosphoryl]indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid
SMILESCCOP(=O)(O)c1ccc2c(C(=O)CC3C(F)CN(C(=O)Cn4cc(C(C)=O)c5ccc(P(=O)(O)O)cc54)C3C(=O)NCc3cccc(Cl)c3F)cn(CC(=O)N3CC(F)C(CC(=O)c4cn(CC(=O)N5CC(F)CC5C(=O)NCc5cccc(Cl)c5F)c5cc(P(=O)(OCC)OCC)ccc45)C3C(=O)NCc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C78H77Cl3F6N9O18P3/c1-5-112-116(109,110)47-18-21-50-55(66(98)27-52-60(83)36-95(74(52)77(104)89-30-43-12-9-15-58(80)72(43)86)69(101)39-91-33-54(41(4)97)49-20-17-46(24-62(49)91)115(106,107)108)35-93(63(50)25-47)40-70(102)96-37-61(84)53(75(96)78(105)90-31-44-13-10-16-59(81)73(44)87)28-67(99)56-34-92(64-26-48(19-22-51(56)64)117(111,113-6-2)114-7-3)38-68(100)94-32-45(82)23-65(94)76(103)88-29-42-11-8-14-57(79)71(42)85/h8-22,24-26,33-35,45,52-53,60-61,65,74-75H,5-7,23,27-32,36-40H2,1-4H3,(H,88,103)(H,89,104)(H,90,105)(H,109,110)(H2,106,107,108)
InChIKeyWHVAZLVLIQKBBC-UHFFFAOYSA-N
MW1741.79 g/mol
LogP10.44
Rot. Bonds31

About [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-[ethoxy(hydroxy)phosphoryl]indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid

[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-[ethoxy(hydroxy)phosphoryl]indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid (PubChem CID 123957103) has the molecular formula C78H77Cl3F6N9O18P3 and a molecular weight of 1741.79 g/mol. Its IUPAC name is [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-[ethoxy(hydroxy)phosphoryl]indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid.

Molecular Properties

Compound Name[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-[ethoxy(hydroxy)phosphoryl]indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid
PubChem CID123957103
Molecular FormulaC78H77Cl3F6N9O18P3
Molecular Weight1741.79 g/mol
Exact Mass1739.36
IUPAC Name[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-[ethoxy(hydroxy)phosphoryl]indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid
SMILESCCOP(=O)(O)c1ccc2c(C(=O)CC3C(F)CN(C(=O)Cn4cc(C(C)=O)c5ccc(P(=O)(O)O)cc54)C3C(=O)NCc3cccc(Cl)c3F)cn(CC(=O)N3CC(F)C(CC(=O)c4cn(CC(=O)N5CC(F)CC5C(=O)NCc5cccc(Cl)c5F)c5cc(P(=O)(OCC)OCC)ccc45)C3C(=O)NCc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C78H77Cl3F6N9O18P3/c1-5-112-116(109,110)47-18-21-50-55(66(98)27-52-60(83)36-95(74(52)77(104)89-30-43-12-9-15-58(80)72(43)86)69(101)39-91-33-54(41(4)97)49-20-17-46(24-62(49)91)115(106,107)108)35-93(63(50)25-47)40-70(102)96-37-61(84)53(75(96)78(105)90-31-44-13-10-16-59(81)73(44)87)28-67(99)56-34-92(64-26-48(19-22-51(56)64)117(111,113-6-2)114-7-3)38-68(100)94-32-45(82)23-65(94)76(103)88-29-42-11-8-14-57(79)71(42)85/h8-22,24-26,33-35,45,52-53,60-61,65,74-75H,5-7,23,27-32,36-40H2,1-4H3,(H,88,103)(H,89,104)(H,90,105)(H,109,110)(H2,106,107,108)
InChIKeyWHVAZLVLIQKBBC-UHFFFAOYSA-N
XLogP10.44
TPSA353.82 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds31
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001741.79
LogP ≤ 510.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-[ethoxy(hydroxy)phosphoryl]indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid with MolForge

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Related Compounds

(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]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
CID 118330089
[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-phenylphosphinic acid
CID 123887546
[3-carbamoyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid
CID 118322280
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
[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-[3-acetyl-6-[2-(methylsulfamoyl)acetyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118341300
3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-ethoxyindole-6-carboximidoyl cyanide
CID 123374240
[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
3-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]prop-2-ynoic acid
CID 118322942
1-[2-[3-acetyl-6-(tert-butylsulfamoylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 123167867
[1-[2-[(3S,3aS,6aR)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-oxoethyl]-3-acetylindol-6-yl]phosphonic acid
CID 118330247

Frequently Asked Questions

What is the IUPAC name of [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-[ethoxy(hydroxy)phosphoryl]indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid?
The IUPAC name of [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-[ethoxy(hydroxy)phosphoryl]indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid (CID 123957103) is [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-[ethoxy(hydroxy)phosphoryl]indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid.
What is the SMILES notation for [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-[ethoxy(hydroxy)phosphoryl]indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid?
The canonical SMILES for [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-[ethoxy(hydroxy)phosphoryl]indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid is CCOP(=O)(O)c1ccc2c(C(=O)CC3C(F)CN(C(=O)Cn4cc(C(C)=O)c5ccc(P(=O)(O)O)cc54)C3C(=O)NCc3cccc(Cl)c3F)cn(CC(=O)N3CC(F)C(CC(=O)c4cn(CC(=O)N5CC(F)CC5C(=O)NCc5cccc(Cl)c5F)c5cc(P(=O)(OCC)OCC)ccc45)C3C(=O)NCc3cccc(Cl)c3F)c2c1.
What is the InChIKey of [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-[ethoxy(hydroxy)phosphoryl]indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid?
The InChIKey is WHVAZLVLIQKBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H77Cl3F6N9O18P3/c1-5-112-116(109,110)47-18-21-50-55(66(98)27-52-60(83)36-95(74(52)77(104)89-30-43-12-9-15-58(80)72(43)86)69(101)39-91-33-54(41(4)97)49-20-17-46(24-62(49)91)115(106,107)108)35-93(63(50)25-47)40-70(102)96-37-61(84)53(75(96)78(105)90-31-44-13-10-16-59(81)73(44)87)28-67(99)56-34-92(64-26-48(19-22-51(56)64)117(111,113-6-2)114-7-3)38-68(100)94-32-45(82)23-65(94)76(103)88-29-42-11-8-14-57(79)71(42)85/h8-22,24-26,33-35,45,52-53,60-61,65,74-75H,5-7,23,27-32,36-40H2,1-4H3,(H,88,103)(H,89,104)(H,90,105)(H,109,110)(H2,106,107,108).
What are the key properties of [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-[ethoxy(hydroxy)phosphoryl]indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid?
[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-[ethoxy(hydroxy)phosphoryl]indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid has a molecular weight of 1741.79 g/mol, XLogP of 10.44, 31 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-[ethoxy(hydroxy)phosphoryl]indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid is sourced from PubChem (CID 123957103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).