1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2R,4R)-2-butyl-4-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]ethyl]pentanedioate

C39H57NO6Si — CID 22864805

IUPAC1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2R,4R)-2-butyl-4-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]ethyl]pentanedioate
SMILESCCCC[C@H](C[C@@H](CCc1ccc(-c2cc3ccccc3n2C(=O)OC(C)(C)C)cc1)C(=O)OCC[Si](C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C39H57NO6Si/c1-11-12-15-31(36(42)45-38(2,3)4)26-32(35(41)44-24-25-47(8,9)10)23-20-28-18-21-29(22-19-28)34-27-30-16-13-14-17-33(30)40(34)37(43)46-39(5,6)7/h13-14,16-19,21-22,27,31-32H,11-12,15,20,23-26H2,1-10H3/t31-,32-/m1/s1
InChIKeyFXHYJGXYUAZXIH-ROJLCIKYSA-N
MW663.97 g/mol
LogP10.06
Rot. Bonds14

About 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2R,4R)-2-butyl-4-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]ethyl]pentanedioate

1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2R,4R)-2-butyl-4-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]ethyl]pentanedioate (PubChem CID 22864805) has the molecular formula C39H57NO6Si and a molecular weight of 663.97 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2R,4R)-2-butyl-4-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]ethyl]pentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2R,4R)-2-butyl-4-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]ethyl]pentanedioate
PubChem CID22864805
Molecular FormulaC39H57NO6Si
Molecular Weight663.97 g/mol
Exact Mass663.40
IUPAC Name1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2R,4R)-2-butyl-4-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]ethyl]pentanedioate
SMILESCCCC[C@H](C[C@@H](CCc1ccc(-c2cc3ccccc3n2C(=O)OC(C)(C)C)cc1)C(=O)OCC[Si](C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C39H57NO6Si/c1-11-12-15-31(36(42)45-38(2,3)4)26-32(35(41)44-24-25-47(8,9)10)23-20-28-18-21-29(22-19-28)34-27-30-16-13-14-17-33(30)40(34)37(43)46-39(5,6)7/h13-14,16-19,21-22,27,31-32H,11-12,15,20,23-26H2,1-10H3/t31-,32-/m1/s1
InChIKeyFXHYJGXYUAZXIH-ROJLCIKYSA-N
XLogP10.06
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.97
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[4-[(3R,5S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]nonyl]phenyl]indole-1-carboxylate
CID 10747185
1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-(4-benzylphenyl)ethyl]-2-butylpentanedioate
CID 10554425
1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-[4-(4-bromophenyl)phenyl]ethyl]-2-butylpentanedioate
CID 10698879
1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-2-butyl-4-[2-[4-[4-(methylcarbamoyl)phenyl]phenyl]ethyl]pentanedioate
CID 10579155
tert-butyl 2-[4-(cyanomethyl)phenyl]indole-1-carboxylate
CID 25190804
(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-(4-phenoxyphenyl)ethyl]octanoic acid
CID 135779871
tert-butyl 2-(3-fluorophenyl)indole-1-carboxylate
CID 154706702
tert-butyl 2-naphthalen-2-ylpyrrolo[2,3-c]pyridine-1-carboxylate
CID 16741844
tert-butyl (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-propylphenyl)hexanoate
CID 10839606
tert-butyl (2S,4R)-2-butyl-6-[4-(3,5-dichlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoate
CID 10508107
(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]octanoic acid
CID 135756426
tert-butyl 6-methyl-2-phenylindole-1-carboxylate
CID 118481717

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2R,4R)-2-butyl-4-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]ethyl]pentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2R,4R)-2-butyl-4-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]ethyl]pentanedioate (CID 22864805) is 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2R,4R)-2-butyl-4-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]ethyl]pentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2R,4R)-2-butyl-4-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]ethyl]pentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2R,4R)-2-butyl-4-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]ethyl]pentanedioate is CCCC[C@H](C[C@@H](CCc1ccc(-c2cc3ccccc3n2C(=O)OC(C)(C)C)cc1)C(=O)OCC[Si](C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2R,4R)-2-butyl-4-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]ethyl]pentanedioate?
The InChIKey is FXHYJGXYUAZXIH-ROJLCIKYSA-N. The full InChI is InChI=1S/C39H57NO6Si/c1-11-12-15-31(36(42)45-38(2,3)4)26-32(35(41)44-24-25-47(8,9)10)23-20-28-18-21-29(22-19-28)34-27-30-16-13-14-17-33(30)40(34)37(43)46-39(5,6)7/h13-14,16-19,21-22,27,31-32H,11-12,15,20,23-26H2,1-10H3/t31-,32-/m1/s1.
What are the key properties of 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2R,4R)-2-butyl-4-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]ethyl]pentanedioate?
1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2R,4R)-2-butyl-4-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]ethyl]pentanedioate has a molecular weight of 663.97 g/mol, XLogP of 10.06, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2R,4R)-2-butyl-4-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]ethyl]pentanedioate is sourced from PubChem (CID 22864805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).