[(2S)-1-[[(E,1R,2R,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-8-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-hydroxy-3-methyl-8-oxo-1-phenyloct-6-en-4-yl]amino]-4-methyl-1-oxopentan-2-yl] (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C48H71Cl4N3O11Si — CID 12016123

IUPAC[(2S)-1-[[(E,1R,2R,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-8-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-hydroxy-3-methyl-8-oxo-1-phenyloct-6-en-4-yl]amino]-4-methyl-1-oxopentan-2-yl] (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOc1ccc(C[C@@H](NC(=O)/C=C/C[C@H](NC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC(=O)OC(C)(C)C)[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)C(=O)OCC(Cl)(Cl)Cl)cc1Cl
InChIInChI=1S/C48H71Cl4N3O11Si/c1-29(2)24-38(64-43(59)30(3)27-53-45(61)65-46(5,6)7)42(58)55-35(31(4)40(57)41(33-18-15-14-16-19-33)66-67(12,13)47(8,9)10)20-17-21-39(56)54-36(44(60)63-28-48(50,51)52)26-32-22-23-37(62-11)34(49)25-32/h14-19,21-23,25,29-31,35-36,38,40-41,57H,20,24,26-28H2,1-13H3,(H,53,61)(H,54,56)(H,55,58)/b21-17+/t30-,31+,35+,36-,38+,40-,41-/m1/s1
InChIKeyAGSKYUFKQDGLGF-BRBDHDMOSA-N
MW1036.00 g/mol
LogP9.60
Rot. Bonds23

About [(2S)-1-[[(E,1R,2R,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-8-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-hydroxy-3-methyl-8-oxo-1-phenyloct-6-en-4-yl]amino]-4-methyl-1-oxopentan-2-yl] (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(2S)-1-[[(E,1R,2R,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-8-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-hydroxy-3-methyl-8-oxo-1-phenyloct-6-en-4-yl]amino]-4-methyl-1-oxopentan-2-yl] (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 12016123) has the molecular formula C48H71Cl4N3O11Si and a molecular weight of 1036.00 g/mol. Its IUPAC name is [(2S)-1-[[(E,1R,2R,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-8-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-hydroxy-3-methyl-8-oxo-1-phenyloct-6-en-4-yl]amino]-4-methyl-1-oxopentan-2-yl] (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[(2S)-1-[[(E,1R,2R,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-8-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-hydroxy-3-methyl-8-oxo-1-phenyloct-6-en-4-yl]amino]-4-methyl-1-oxopentan-2-yl] (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID12016123
Molecular FormulaC48H71Cl4N3O11Si
Molecular Weight1036.00 g/mol
Exact Mass1033.36
IUPAC Name[(2S)-1-[[(E,1R,2R,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-8-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-hydroxy-3-methyl-8-oxo-1-phenyloct-6-en-4-yl]amino]-4-methyl-1-oxopentan-2-yl] (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOc1ccc(C[C@@H](NC(=O)/C=C/C[C@H](NC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC(=O)OC(C)(C)C)[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)C(=O)OCC(Cl)(Cl)Cl)cc1Cl
InChIInChI=1S/C48H71Cl4N3O11Si/c1-29(2)24-38(64-43(59)30(3)27-53-45(61)65-46(5,6)7)42(58)55-35(31(4)40(57)41(33-18-15-14-16-19-33)66-67(12,13)47(8,9)10)20-17-21-39(56)54-36(44(60)63-28-48(50,51)52)26-32-22-23-37(62-11)34(49)25-32/h14-19,21-23,25,29-31,35-36,38,40-41,57H,20,24,26-28H2,1-13H3,(H,53,61)(H,54,56)(H,55,58)/b21-17+/t30-,31+,35+,36-,38+,40-,41-/m1/s1
InChIKeyAGSKYUFKQDGLGF-BRBDHDMOSA-N
XLogP9.60
TPSA187.82 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001036.00
LogP ≤ 59.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S)-1-[[(E,1R,2R,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-8-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-hydroxy-3-methyl-8-oxo-1-phenyloct-6-en-4-yl]amino]-4-methyl-1-oxopentan-2-yl] (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

[(E,2S,3S)-7-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-7-oxohept-5-en-3-yl] (2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate
CID 71583254
2,2,2-trichloroethyl 3-(3-chloro-4-methoxyphenyl)-2-[[(2E,6R,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]propanoate
CID 59936723
[(2S,3S)-7-[[(2S)-3-(3-chloro-4-methoxyphenyl)-1-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-7-oxo-2-[(2R,3R)-3-phenyloxiran-2-yl]hept-5-en-3-yl] (2S)-2-hydroxy-4-methylpentanoate
CID 162912762
3-[[3-(3-chloro-4-methoxyphenyl)-2-[[(E)-5-(2-hydroxy-4-methylpentanoyl)oxy-6-(3-phenyloxiran-2-yl)hept-2-enoyl]amino]propanoyl]amino]-2-methylpropanoic acid
CID 88631721
[(E)-8-[[3-(3-chloro-4-methoxyphenyl)-1-(methylsulfonylmethoxy)-1-oxopropan-2-yl]amino]-1-methoxy-3-methyl-8-oxo-1-phenyloct-6-en-4-yl] 2-(2,2-dimethylbutanoyloxy)-4-methylpentanoate
CID 18725273
[(2S)-1-[(E,2S,3S)-7-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-7-oxohept-5-en-3-yl]oxy-4-methyl-1-oxopentan-2-yl] (2S)-5-azido-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoate
CID 71584395
benzyl (2S)-2-[3-[[(2R)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyloxy]-4-methylpentanoate
CID 10555628
(2S)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11017680
(2R)-2-[[(2E,5S,6R,7E)-5-[(2S)-2-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]-3-phenylpropanoic acid
CID 11802887
[(2S)-1-(2-acetamidoethylsulfanyl)-4-methyl-1-oxopentan-2-yl] 3-[[3-(3-chloro-4-methoxyphenyl)-2-[[(2E,5S,6R,7E)-5-hydroxy-6-methyl-8-(1-methylpyrazol-4-yl)octa-2,7-dienoyl]amino]propanoyl]amino]-2,2-dimethylpropanoate
CID 175776151
tert-butyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 101391393
methyl (2S)-2-[[(2S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 102281432

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(E,1R,2R,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-8-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-hydroxy-3-methyl-8-oxo-1-phenyloct-6-en-4-yl]amino]-4-methyl-1-oxopentan-2-yl] (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [(2S)-1-[[(E,1R,2R,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-8-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-hydroxy-3-methyl-8-oxo-1-phenyloct-6-en-4-yl]amino]-4-methyl-1-oxopentan-2-yl] (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 12016123) is [(2S)-1-[[(E,1R,2R,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-8-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-hydroxy-3-methyl-8-oxo-1-phenyloct-6-en-4-yl]amino]-4-methyl-1-oxopentan-2-yl] (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [(2S)-1-[[(E,1R,2R,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-8-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-hydroxy-3-methyl-8-oxo-1-phenyloct-6-en-4-yl]amino]-4-methyl-1-oxopentan-2-yl] (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [(2S)-1-[[(E,1R,2R,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-8-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-hydroxy-3-methyl-8-oxo-1-phenyloct-6-en-4-yl]amino]-4-methyl-1-oxopentan-2-yl] (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COc1ccc(C[C@@H](NC(=O)/C=C/C[C@H](NC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC(=O)OC(C)(C)C)[C@H](C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)C(=O)OCC(Cl)(Cl)Cl)cc1Cl.
What is the InChIKey of [(2S)-1-[[(E,1R,2R,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-8-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-hydroxy-3-methyl-8-oxo-1-phenyloct-6-en-4-yl]amino]-4-methyl-1-oxopentan-2-yl] (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is AGSKYUFKQDGLGF-BRBDHDMOSA-N. The full InChI is InChI=1S/C48H71Cl4N3O11Si/c1-29(2)24-38(64-43(59)30(3)27-53-45(61)65-46(5,6)7)42(58)55-35(31(4)40(57)41(33-18-15-14-16-19-33)66-67(12,13)47(8,9)10)20-17-21-39(56)54-36(44(60)63-28-48(50,51)52)26-32-22-23-37(62-11)34(49)25-32/h14-19,21-23,25,29-31,35-36,38,40-41,57H,20,24,26-28H2,1-13H3,(H,53,61)(H,54,56)(H,55,58)/b21-17+/t30-,31+,35+,36-,38+,40-,41-/m1/s1.
What are the key properties of [(2S)-1-[[(E,1R,2R,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-8-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-hydroxy-3-methyl-8-oxo-1-phenyloct-6-en-4-yl]amino]-4-methyl-1-oxopentan-2-yl] (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[(2S)-1-[[(E,1R,2R,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-8-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-hydroxy-3-methyl-8-oxo-1-phenyloct-6-en-4-yl]amino]-4-methyl-1-oxopentan-2-yl] (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 1036.00 g/mol, XLogP of 9.60, 23 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(E,1R,2R,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-8-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-hydroxy-3-methyl-8-oxo-1-phenyloct-6-en-4-yl]amino]-4-methyl-1-oxopentan-2-yl] (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 12016123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).