[(2R)-1-[[(2S)-1-[(2R)-1-[[(2S)-4-fluoro-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]oxy-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate;methane;[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoate

C129H176F16N8O28 — CID 162120785

IUPAC[(2R)-1-[[(2S)-1-[(2R)-1-[[(2S)-4-fluoro-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]oxy-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate;methane;[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoate
SMILESC.C.CC(C)C[C@@H](C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)OCc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc(C(F)(F)F)cc1)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)OC(C)(C)C.CN[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C66H88F8N4O15.C61H80F8N4O13.2CH4/c1-38(2)31-47(75(14)55(81)52(34-43-25-29-46(30-26-43)66(72,73)74)92-60(86)50(36-64(12,13)68)78(17)61(87)93-62(7,8)9)57(83)89-40(5)53(79)77(16)49(35-63(10,11)67)59(85)91-51(33-42-23-27-45(28-24-42)65(69,70)71)54(80)76(15)48(32-39(3)4)58(84)90-41(6)56(82)88-37-44-21-19-18-20-22-44;1-35(2)28-45(71(12)51(75)48(85-54(78)44(70-11)32-58(7,8)62)30-39-20-24-42(25-21-39)60(64,65)66)55(79)83-37(5)50(74)73(14)47(33-59(9,10)63)57(81)86-49(31-40-22-26-43(27-23-40)61(67,68)69)52(76)72(13)46(29-36(3)4)56(80)84-38(6)53(77)82-34-41-18-16-15-17-19-41;;/h18-30,38-41,47-52H,31-37H2,1-17H3;15-27,35-38,44-49,70H,28-34H2,1-14H3;2*1H4/t40-,41-,47+,48+,49+,50+,51-,52-;37-,38-,44+,45+,46+,47+,48-,49-;;/m11../s1
InChIKeyZHJKHUSOVHHWIL-REFFEFMASA-N
MW2590.82 g/mol
LogP21.67
Rot. Bonds60

About [(2R)-1-[[(2S)-1-[(2R)-1-[[(2S)-4-fluoro-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]oxy-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate;methane;[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoate

[(2R)-1-[[(2S)-1-[(2R)-1-[[(2S)-4-fluoro-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]oxy-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate;methane;[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoate (PubChem CID 162120785) has the molecular formula C129H176F16N8O28 and a molecular weight of 2590.82 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-1-[(2R)-1-[[(2S)-4-fluoro-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]oxy-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate;methane;[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoate.

Molecular Properties

Compound Name[(2R)-1-[[(2S)-1-[(2R)-1-[[(2S)-4-fluoro-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]oxy-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate;methane;[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoate
PubChem CID162120785
Molecular FormulaC129H176F16N8O28
Molecular Weight2590.82 g/mol
Exact Mass2589.23
IUPAC Name[(2R)-1-[[(2S)-1-[(2R)-1-[[(2S)-4-fluoro-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]oxy-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate;methane;[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoate
SMILESC.C.CC(C)C[C@@H](C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)OCc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc(C(F)(F)F)cc1)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)OC(C)(C)C.CN[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C66H88F8N4O15.C61H80F8N4O13.2CH4/c1-38(2)31-47(75(14)55(81)52(34-43-25-29-46(30-26-43)66(72,73)74)92-60(86)50(36-64(12,13)68)78(17)61(87)93-62(7,8)9)57(83)89-40(5)53(79)77(16)49(35-63(10,11)67)59(85)91-51(33-42-23-27-45(28-24-42)65(69,70)71)54(80)76(15)48(32-39(3)4)58(84)90-41(6)56(82)88-37-44-21-19-18-20-22-44;1-35(2)28-45(71(12)51(75)48(85-54(78)44(70-11)32-58(7,8)62)30-39-20-24-42(25-21-39)60(64,65)66)55(79)83-37(5)50(74)73(14)47(33-59(9,10)63)57(81)86-49(31-40-22-26-43(27-23-40)61(67,68)69)52(76)72(13)46(29-36(3)4)56(80)84-38(6)53(77)82-34-41-18-16-15-17-19-41;;/h18-30,38-41,47-52H,31-37H2,1-17H3;15-27,35-38,44-49,70H,28-34H2,1-14H3;2*1H4/t40-,41-,47+,48+,49+,50+,51-,52-;37-,38-,44+,45+,46+,47+,48-,49-;;/m11../s1
InChIKeyZHJKHUSOVHHWIL-REFFEFMASA-N
XLogP21.67
TPSA426.43 Ų
H-Bond Donors1
H-Bond Acceptors29
Rotatable Bonds60
Heavy Atoms181
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002590.82
LogP ≤ 521.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze [(2R)-1-[[(2S)-1-[(2R)-1-[[(2S)-4-fluoro-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]oxy-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate;methane;[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-2-[[(2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoic acid;[(2R)-1-[[(2S)-1-[(2R)-3-(4-tert-butylphenyl)-1-[[(2S)-4-fluoro-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoate
CID 159465034
[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 155282646
[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl] (2S)-4-methyl-2-(methylamino)pentanoate;[(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]amino]pentanoate
CID 160572131
CID 157309236
CID 157309236
(1-oxo-1-phenylmethoxypropan-2-yl) 2-[[2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate;propane
CID 145192102
[(2R)-1-[[(2S)-4-fluoro-4-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxy-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-[(2S)-2-[[(2R)-2-[4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate
CID 134521924
(2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoic acid
CID 145192131
(2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2R)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoyl]amino]pentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 134521941
[(2R)-1-[[4-fluoro-4-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxy-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-4,4-dimethyl-2-(methylamino)pentanoate
CID 134521974
CID 161174676
CID 161174676
[(2R)-1-[[4-fluoro-4-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxy-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-4,4-dimethyl-2-(methylamino)pentanoate;hydrochloride
CID 134521973
(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-(methylamino)pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoic acid;(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoyl]oxypropanoic acid
CID 161471401

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-1-[(2R)-1-[[(2S)-4-fluoro-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]oxy-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate;methane;[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoate?
The IUPAC name of [(2R)-1-[[(2S)-1-[(2R)-1-[[(2S)-4-fluoro-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]oxy-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate;methane;[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoate (CID 162120785) is [(2R)-1-[[(2S)-1-[(2R)-1-[[(2S)-4-fluoro-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]oxy-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate;methane;[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoate.
What is the SMILES notation for [(2R)-1-[[(2S)-1-[(2R)-1-[[(2S)-4-fluoro-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]oxy-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate;methane;[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoate?
The canonical SMILES for [(2R)-1-[[(2S)-1-[(2R)-1-[[(2S)-4-fluoro-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]oxy-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate;methane;[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoate is C.C.CC(C)C[C@@H](C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)OCc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc(C(F)(F)F)cc1)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)OC(C)(C)C.CN[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)OCc1ccccc1.
What is the InChIKey of [(2R)-1-[[(2S)-1-[(2R)-1-[[(2S)-4-fluoro-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]oxy-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate;methane;[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoate?
The InChIKey is ZHJKHUSOVHHWIL-REFFEFMASA-N. The full InChI is InChI=1S/C66H88F8N4O15.C61H80F8N4O13.2CH4/c1-38(2)31-47(75(14)55(81)52(34-43-25-29-46(30-26-43)66(72,73)74)92-60(86)50(36-64(12,13)68)78(17)61(87)93-62(7,8)9)57(83)89-40(5)53(79)77(16)49(35-63(10,11)67)59(85)91-51(33-42-23-27-45(28-24-42)65(69,70)71)54(80)76(15)48(32-39(3)4)58(84)90-41(6)56(82)88-37-44-21-19-18-20-22-44;1-35(2)28-45(71(12)51(75)48(85-54(78)44(70-11)32-58(7,8)62)30-39-20-24-42(25-21-39)60(64,65)66)55(79)83-37(5)50(74)73(14)47(33-59(9,10)63)57(81)86-49(31-40-22-26-43(27-23-40)61(67,68)69)52(76)72(13)46(29-36(3)4)56(80)84-38(6)53(77)82-34-41-18-16-15-17-19-41;;/h18-30,38-41,47-52H,31-37H2,1-17H3;15-27,35-38,44-49,70H,28-34H2,1-14H3;2*1H4/t40-,41-,47+,48+,49+,50+,51-,52-;37-,38-,44+,45+,46+,47+,48-,49-;;/m11../s1.
What are the key properties of [(2R)-1-[[(2S)-1-[(2R)-1-[[(2S)-4-fluoro-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]oxy-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate;methane;[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoate?
[(2R)-1-[[(2S)-1-[(2R)-1-[[(2S)-4-fluoro-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]oxy-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate;methane;[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoate has a molecular weight of 2590.82 g/mol, XLogP of 21.67, 60 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(2S)-1-[(2R)-1-[[(2S)-4-fluoro-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]oxy-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate;methane;[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoate is sourced from PubChem (CID 162120785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).