prop-2-enyl (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]heptanoate

C44H62N2O6SSi — CID 71573929

IUPACprop-2-enyl (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]heptanoate
SMILESC=CCOC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CC(C)C)NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C44H62N2O6SSi/c1-12-28-50-39(47)30-38(52-54(10,11)43(7,8)9)36(29-32(2)3)45-40(48)37(46-41(49)51-42(4,5)6)31-53-44(33-22-16-13-17-23-33,34-24-18-14-19-25-34)35-26-20-15-21-27-35/h12-27,32,36-38H,1,28-31H2,2-11H3,(H,45,48)(H,46,49)/t36-,37-,38+/m1/s1
InChIKeyWQZNCMPJDROVDK-IZNNDHRXSA-N
MW775.14 g/mol
LogP9.65
Rot. Bonds18

About prop-2-enyl (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]heptanoate

prop-2-enyl (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]heptanoate (PubChem CID 71573929) has the molecular formula C44H62N2O6SSi and a molecular weight of 775.14 g/mol. Its IUPAC name is prop-2-enyl (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]heptanoate.

Molecular Properties

Compound Nameprop-2-enyl (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]heptanoate
PubChem CID71573929
Molecular FormulaC44H62N2O6SSi
Molecular Weight775.14 g/mol
Exact Mass774.41
IUPAC Nameprop-2-enyl (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]heptanoate
SMILESC=CCOC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CC(C)C)NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C44H62N2O6SSi/c1-12-28-50-39(47)30-38(52-54(10,11)43(7,8)9)36(29-32(2)3)45-40(48)37(46-41(49)51-42(4,5)6)31-53-44(33-22-16-13-17-23-33,34-24-18-14-19-25-34)35-26-20-15-21-27-35/h12-27,32,36-38H,1,28-31H2,2-11H3,(H,45,48)(H,46,49)/t36-,37-,38+/m1/s1
InChIKeyWQZNCMPJDROVDK-IZNNDHRXSA-N
XLogP9.65
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.14
LogP ≤ 59.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 88701729
dichloromethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid
CID 174509557
bis(prop-2-enyl) (2S)-2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]oxan-2-yl]oxybutanedioate
CID 54597960
ethyl (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 11419586
prop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate
CID 87239603
methyl (2S)-3-methyl-2-[[(Z)-2-[[(2S)-2-(prop-2-enoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]but-2-enoyl]amino]butanoate
CID 24795272
ethyl 2-[[(2S)-3-benzylsulfanyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate
CID 99658210
prop-2-enyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 123190001
tert-butyl N-[(4S,5S,7S)-7-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]-5-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethylnonan-4-yl]carbamate
CID 142672354
tert-butyl N-[(2R)-2-(1-aminoethylamino)-3-tritylsulfanylpropanoyl]carbamate
CID 66858791
5-[2-[2-[2-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 170393541
trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]oxyethyl]azanium iodide
CID 67442286

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]heptanoate?
The IUPAC name of prop-2-enyl (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]heptanoate (CID 71573929) is prop-2-enyl (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]heptanoate.
What is the SMILES notation for prop-2-enyl (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]heptanoate?
The canonical SMILES for prop-2-enyl (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]heptanoate is C=CCOC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CC(C)C)NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of prop-2-enyl (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]heptanoate?
The InChIKey is WQZNCMPJDROVDK-IZNNDHRXSA-N. The full InChI is InChI=1S/C44H62N2O6SSi/c1-12-28-50-39(47)30-38(52-54(10,11)43(7,8)9)36(29-32(2)3)45-40(48)37(46-41(49)51-42(4,5)6)31-53-44(33-22-16-13-17-23-33,34-24-18-14-19-25-34)35-26-20-15-21-27-35/h12-27,32,36-38H,1,28-31H2,2-11H3,(H,45,48)(H,46,49)/t36-,37-,38+/m1/s1.
What are the key properties of prop-2-enyl (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]heptanoate?
prop-2-enyl (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]heptanoate has a molecular weight of 775.14 g/mol, XLogP of 9.65, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]heptanoate is sourced from PubChem (CID 71573929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).