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

C65H66F3N3O7S2 — CID 173039712

IUPAC(3S,4R)-3-hydroxy-4-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid
SMILESCC(C)[C@@H](NC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(Cc1cccc(C(F)(F)F)c1)NC(=O)CC(O)C=CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](O)CC(=O)O
InChIInChI=1S/C65H66F3N3O7S2/c1-45(2)60(57(73)43-59(75)76)71-62(78)56(44-80-64(50-31-15-6-16-32-50,51-33-17-7-18-34-51)52-35-19-8-20-36-52)70-61(77)55(41-46-24-23-37-53(40-46)65(66,67)68)69-58(74)42-54(72)38-21-22-39-79-63(47-25-9-3-10-26-47,48-27-11-4-12-28-48)49-29-13-5-14-30-49/h3-21,23-38,40,45,54-57,60,72-73H,22,39,41-44H2,1-2H3,(H,69,74)(H,70,77)(H,71,78)(H,75,76)/t54?,55?,56?,57-,60+/m0/s1
InChIKeyJABXJRZTCSRSRY-NGQIIIBTSA-N
MW1122.39 g/mol
LogP11.34
Rot. Bonds27

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

(3S,4R)-3-hydroxy-4-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid (PubChem CID 173039712) has the molecular formula C65H66F3N3O7S2 and a molecular weight of 1122.39 g/mol. Its IUPAC name is (3S,4R)-3-hydroxy-4-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S,4R)-3-hydroxy-4-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid
PubChem CID173039712
Molecular FormulaC65H66F3N3O7S2
Molecular Weight1122.39 g/mol
Exact Mass1121.43
IUPAC Name(3S,4R)-3-hydroxy-4-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid
SMILESCC(C)[C@@H](NC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(Cc1cccc(C(F)(F)F)c1)NC(=O)CC(O)C=CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](O)CC(=O)O
InChIInChI=1S/C65H66F3N3O7S2/c1-45(2)60(57(73)43-59(75)76)71-62(78)56(44-80-64(50-31-15-6-16-32-50,51-33-17-7-18-34-51)52-35-19-8-20-36-52)70-61(77)55(41-46-24-23-37-53(40-46)65(66,67)68)69-58(74)42-54(72)38-21-22-39-79-63(47-25-9-3-10-26-47,48-27-11-4-12-28-48)49-29-13-5-14-30-49/h3-21,23-38,40,45,54-57,60,72-73H,22,39,41-44H2,1-2H3,(H,69,74)(H,70,77)(H,71,78)(H,75,76)/t54?,55?,56?,57-,60+/m0/s1
InChIKeyJABXJRZTCSRSRY-NGQIIIBTSA-N
XLogP11.34
TPSA165.06 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001122.39
LogP ≤ 511.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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 (3S,4R)-3-hydroxy-4-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid?
The IUPAC name of (3S,4R)-3-hydroxy-4-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid (CID 173039712) is (3S,4R)-3-hydroxy-4-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid.
What is the SMILES notation for (3S,4R)-3-hydroxy-4-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid?
The canonical SMILES for (3S,4R)-3-hydroxy-4-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid is CC(C)[C@@H](NC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(Cc1cccc(C(F)(F)F)c1)NC(=O)CC(O)C=CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](O)CC(=O)O.
What is the InChIKey of (3S,4R)-3-hydroxy-4-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid?
The InChIKey is JABXJRZTCSRSRY-NGQIIIBTSA-N. The full InChI is InChI=1S/C65H66F3N3O7S2/c1-45(2)60(57(73)43-59(75)76)71-62(78)56(44-80-64(50-31-15-6-16-32-50,51-33-17-7-18-34-51)52-35-19-8-20-36-52)70-61(77)55(41-46-24-23-37-53(40-46)65(66,67)68)69-58(74)42-54(72)38-21-22-39-79-63(47-25-9-3-10-26-47,48-27-11-4-12-28-48)49-29-13-5-14-30-49/h3-21,23-38,40,45,54-57,60,72-73H,22,39,41-44H2,1-2H3,(H,69,74)(H,70,77)(H,71,78)(H,75,76)/t54?,55?,56?,57-,60+/m0/s1.
What are the key properties of (3S,4R)-3-hydroxy-4-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid?
(3S,4R)-3-hydroxy-4-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid has a molecular weight of 1122.39 g/mol, XLogP of 11.34, 27 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-hydroxy-4-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid is sourced from PubChem (CID 173039712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).