benzyl (3S)-2-[[(2S)-3-[4-acetyloxy-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoyl]amino]-3-methylpentanoate

C36H50F3N3O7SSi — CID 162419348

IUPACbenzyl (3S)-2-[[(2S)-3-[4-acetyloxy-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)C(NC(=O)[C@H](Cc1cn([Si](C(C)C)(C(C)C)C(C)C)c2cccc(OC(C)=O)c12)NS(=O)(=O)C(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C36H50F3N3O7SSi/c1-10-25(8)33(35(45)48-21-27-15-12-11-13-16-27)40-34(44)29(41-50(46,47)36(37,38)39)19-28-20-42(51(22(2)3,23(4)5)24(6)7)30-17-14-18-31(32(28)30)49-26(9)43/h11-18,20,22-25,29,33,41H,10,19,21H2,1-9H3,(H,40,44)/t25-,29-,33?/m0/s1
InChIKeyVUUWZDNAZMJULT-BOQWNVBCSA-N
MW753.96 g/mol
LogP7.21
Rot. Bonds16

About benzyl (3S)-2-[[(2S)-3-[4-acetyloxy-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoyl]amino]-3-methylpentanoate

benzyl (3S)-2-[[(2S)-3-[4-acetyloxy-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoyl]amino]-3-methylpentanoate (PubChem CID 162419348) has the molecular formula C36H50F3N3O7SSi and a molecular weight of 753.96 g/mol. Its IUPAC name is benzyl (3S)-2-[[(2S)-3-[4-acetyloxy-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namebenzyl (3S)-2-[[(2S)-3-[4-acetyloxy-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoyl]amino]-3-methylpentanoate
PubChem CID162419348
Molecular FormulaC36H50F3N3O7SSi
Molecular Weight753.96 g/mol
Exact Mass753.31
IUPAC Namebenzyl (3S)-2-[[(2S)-3-[4-acetyloxy-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)C(NC(=O)[C@H](Cc1cn([Si](C(C)C)(C(C)C)C(C)C)c2cccc(OC(C)=O)c12)NS(=O)(=O)C(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C36H50F3N3O7SSi/c1-10-25(8)33(35(45)48-21-27-15-12-11-13-16-27)40-34(44)29(41-50(46,47)36(37,38)39)19-28-20-42(51(22(2)3,23(4)5)24(6)7)30-17-14-18-31(32(28)30)49-26(9)43/h11-18,20,22-25,29,33,41H,10,19,21H2,1-9H3,(H,40,44)/t25-,29-,33?/m0/s1
InChIKeyVUUWZDNAZMJULT-BOQWNVBCSA-N
XLogP7.21
TPSA132.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.96
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-[4-hydroxy-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoate
CID 162419351
methyl (2S)-3-[4-[(E)-2-(benzenesulfonyl)ethenyl]-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoate
CID 102107789
benzyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate
CID 22788095
benzyl N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxohexan-3-yl]carbamate
CID 57158753
methyl (2S)-2-[[3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoate
CID 45049892
benzyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoate
CID 174582730
benzyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-methylbutanoate
CID 7409355
(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 11350929
benzyl 2-(chloromethoxycarbonylamino)-3-methylpentanoate
CID 69427612
benzyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate
CID 3048781
[2-(acetyloxymethyl)phenyl]methyl 2-methylpropanoate;ethane;[3-(2-methylpropanoyloxymethyl)phenyl]methyl 2-methylbutanoate
CID 162736962
benzyl N-[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 4681743

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-2-[[(2S)-3-[4-acetyloxy-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoyl]amino]-3-methylpentanoate?
The IUPAC name of benzyl (3S)-2-[[(2S)-3-[4-acetyloxy-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoyl]amino]-3-methylpentanoate (CID 162419348) is benzyl (3S)-2-[[(2S)-3-[4-acetyloxy-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoyl]amino]-3-methylpentanoate.
What is the SMILES notation for benzyl (3S)-2-[[(2S)-3-[4-acetyloxy-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoyl]amino]-3-methylpentanoate?
The canonical SMILES for benzyl (3S)-2-[[(2S)-3-[4-acetyloxy-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoyl]amino]-3-methylpentanoate is CC[C@H](C)C(NC(=O)[C@H](Cc1cn([Si](C(C)C)(C(C)C)C(C)C)c2cccc(OC(C)=O)c12)NS(=O)(=O)C(F)(F)F)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3S)-2-[[(2S)-3-[4-acetyloxy-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoyl]amino]-3-methylpentanoate?
The InChIKey is VUUWZDNAZMJULT-BOQWNVBCSA-N. The full InChI is InChI=1S/C36H50F3N3O7SSi/c1-10-25(8)33(35(45)48-21-27-15-12-11-13-16-27)40-34(44)29(41-50(46,47)36(37,38)39)19-28-20-42(51(22(2)3,23(4)5)24(6)7)30-17-14-18-31(32(28)30)49-26(9)43/h11-18,20,22-25,29,33,41H,10,19,21H2,1-9H3,(H,40,44)/t25-,29-,33?/m0/s1.
What are the key properties of benzyl (3S)-2-[[(2S)-3-[4-acetyloxy-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoyl]amino]-3-methylpentanoate?
benzyl (3S)-2-[[(2S)-3-[4-acetyloxy-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoyl]amino]-3-methylpentanoate has a molecular weight of 753.96 g/mol, XLogP of 7.21, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-2-[[(2S)-3-[4-acetyloxy-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoyl]amino]-3-methylpentanoate is sourced from PubChem (CID 162419348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).