prop-2-enyl (3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoate

C68H70F3N3O7S2 — CID 173039989

IUPACprop-2-enyl (3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoate
SMILESC=CCOC(=O)C[C@H](O)[C@H](NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](Cc1ccccc1C(F)(F)F)NC(=O)C[C@H](O)C=CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C68H70F3N3O7S2/c1-4-42-81-62(78)46-60(76)63(48(2)3)74-65(80)59(47-83-67(53-34-17-8-18-35-53,54-36-19-9-20-37-54)55-38-21-10-22-39-55)73-64(79)58(44-49-27-23-24-41-57(49)68(69,70)71)72-61(77)45-56(75)40-25-26-43-82-66(50-28-11-5-12-29-50,51-30-13-6-14-31-51)52-32-15-7-16-33-52/h4-25,27-41,48,56,58-60,63,75-76H,1,26,42-47H2,2-3H3,(H,72,77)(H,73,79)(H,74,80)/t56-,58-,59-,60+,63-/m1/s1
InChIKeyHHBWDSKOIGWCNA-WEQWSHKWSA-N
MW1162.45 g/mol
LogP11.99
Rot. Bonds29

About prop-2-enyl (3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoate

prop-2-enyl (3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoate (PubChem CID 173039989) has the molecular formula C68H70F3N3O7S2 and a molecular weight of 1162.45 g/mol. Its IUPAC name is prop-2-enyl (3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoate.

Molecular Properties

Compound Nameprop-2-enyl (3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoate
PubChem CID173039989
Molecular FormulaC68H70F3N3O7S2
Molecular Weight1162.45 g/mol
Exact Mass1161.46
IUPAC Nameprop-2-enyl (3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoate
SMILESC=CCOC(=O)C[C@H](O)[C@H](NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](Cc1ccccc1C(F)(F)F)NC(=O)C[C@H](O)C=CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C68H70F3N3O7S2/c1-4-42-81-62(78)46-60(76)63(48(2)3)74-65(80)59(47-83-67(53-34-17-8-18-35-53,54-36-19-9-20-37-54)55-38-21-10-22-39-55)73-64(79)58(44-49-27-23-24-41-57(49)68(69,70)71)72-61(77)45-56(75)40-25-26-43-82-66(50-28-11-5-12-29-50,51-30-13-6-14-31-51)52-32-15-7-16-33-52/h4-25,27-41,48,56,58-60,63,75-76H,1,26,42-47H2,2-3H3,(H,72,77)(H,73,79)(H,74,80)/t56-,58-,59-,60+,63-/m1/s1
InChIKeyHHBWDSKOIGWCNA-WEQWSHKWSA-N
XLogP11.99
TPSA154.06 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001162.45
LogP ≤ 511.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoate?
The IUPAC name of prop-2-enyl (3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoate (CID 173039989) is prop-2-enyl (3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoate.
What is the SMILES notation for prop-2-enyl (3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoate?
The canonical SMILES for prop-2-enyl (3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoate is C=CCOC(=O)C[C@H](O)[C@H](NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](Cc1ccccc1C(F)(F)F)NC(=O)C[C@H](O)C=CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C.
What is the InChIKey of prop-2-enyl (3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoate?
The InChIKey is HHBWDSKOIGWCNA-WEQWSHKWSA-N. The full InChI is InChI=1S/C68H70F3N3O7S2/c1-4-42-81-62(78)46-60(76)63(48(2)3)74-65(80)59(47-83-67(53-34-17-8-18-35-53,54-36-19-9-20-37-54)55-38-21-10-22-39-55)73-64(79)58(44-49-27-23-24-41-57(49)68(69,70)71)72-61(77)45-56(75)40-25-26-43-82-66(50-28-11-5-12-29-50,51-30-13-6-14-31-51)52-32-15-7-16-33-52/h4-25,27-41,48,56,58-60,63,75-76H,1,26,42-47H2,2-3H3,(H,72,77)(H,73,79)(H,74,80)/t56-,58-,59-,60+,63-/m1/s1.
What are the key properties of prop-2-enyl (3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoate?
prop-2-enyl (3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoate has a molecular weight of 1162.45 g/mol, XLogP of 11.99, 29 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoate is sourced from PubChem (CID 173039989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).