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

C64H66FN3O7S2 — CID 87239460

IUPAC(3S,4R)-4-[[(2S)-2-[[(2R)-3-(4-fluorophenyl)-2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoic acid
SMILESCC(C)[C@@H](NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C[C@H](O)/C=C/CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](O)CC(=O)O
InChIInChI=1S/C64H66FN3O7S2/c1-45(2)60(57(70)43-59(72)73)68-62(75)56(44-77-64(50-29-15-6-16-30-50,51-31-17-7-18-32-51)52-33-19-8-20-34-52)67-61(74)55(41-46-36-38-53(65)39-37-46)66-58(71)42-54(69)35-21-22-40-76-63(47-23-9-3-10-24-47,48-25-11-4-12-26-48)49-27-13-5-14-28-49/h3-21,23-39,45,54-57,60,69-70H,22,40-44H2,1-2H3,(H,66,71)(H,67,74)(H,68,75)(H,72,73)/b35-21+/t54-,55-,56-,57+,60-/m1/s1
InChIKeyNKZXOMLAMIUKQQ-HEZIVNKNSA-N
MW1072.38 g/mol
LogP10.46
Rot. Bonds27

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

(3S,4R)-4-[[(2S)-2-[[(2R)-3-(4-fluorophenyl)-2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoic acid (PubChem CID 87239460) has the molecular formula C64H66FN3O7S2 and a molecular weight of 1072.38 g/mol. Its IUPAC name is (3S,4R)-4-[[(2S)-2-[[(2R)-3-(4-fluorophenyl)-2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S,4R)-4-[[(2S)-2-[[(2R)-3-(4-fluorophenyl)-2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoic acid
PubChem CID87239460
Molecular FormulaC64H66FN3O7S2
Molecular Weight1072.38 g/mol
Exact Mass1071.43
IUPAC Name(3S,4R)-4-[[(2S)-2-[[(2R)-3-(4-fluorophenyl)-2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoic acid
SMILESCC(C)[C@@H](NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C[C@H](O)/C=C/CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](O)CC(=O)O
InChIInChI=1S/C64H66FN3O7S2/c1-45(2)60(57(70)43-59(72)73)68-62(75)56(44-77-64(50-29-15-6-16-30-50,51-31-17-7-18-32-51)52-33-19-8-20-34-52)67-61(74)55(41-46-36-38-53(65)39-37-46)66-58(71)42-54(69)35-21-22-40-76-63(47-23-9-3-10-24-47,48-25-11-4-12-26-48)49-27-13-5-14-28-49/h3-21,23-39,45,54-57,60,69-70H,22,40-44H2,1-2H3,(H,66,71)(H,67,74)(H,68,75)(H,72,73)/b35-21+/t54-,55-,56-,57+,60-/m1/s1
InChIKeyNKZXOMLAMIUKQQ-HEZIVNKNSA-N
XLogP10.46
TPSA165.06 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001072.38
LogP ≤ 510.46
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)-4-[[(2S)-2-[[(2R)-3-(4-fluorophenyl)-2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoic acid?
The IUPAC name of (3S,4R)-4-[[(2S)-2-[[(2R)-3-(4-fluorophenyl)-2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoic acid (CID 87239460) is (3S,4R)-4-[[(2S)-2-[[(2R)-3-(4-fluorophenyl)-2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoic acid.
What is the SMILES notation for (3S,4R)-4-[[(2S)-2-[[(2R)-3-(4-fluorophenyl)-2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoic acid?
The canonical SMILES for (3S,4R)-4-[[(2S)-2-[[(2R)-3-(4-fluorophenyl)-2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoic acid is CC(C)[C@@H](NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C[C@H](O)/C=C/CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](O)CC(=O)O.
What is the InChIKey of (3S,4R)-4-[[(2S)-2-[[(2R)-3-(4-fluorophenyl)-2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoic acid?
The InChIKey is NKZXOMLAMIUKQQ-HEZIVNKNSA-N. The full InChI is InChI=1S/C64H66FN3O7S2/c1-45(2)60(57(70)43-59(72)73)68-62(75)56(44-77-64(50-29-15-6-16-30-50,51-31-17-7-18-32-51)52-33-19-8-20-34-52)67-61(74)55(41-46-36-38-53(65)39-37-46)66-58(71)42-54(69)35-21-22-40-76-63(47-23-9-3-10-24-47,48-25-11-4-12-26-48)49-27-13-5-14-28-49/h3-21,23-39,45,54-57,60,69-70H,22,40-44H2,1-2H3,(H,66,71)(H,67,74)(H,68,75)(H,72,73)/b35-21+/t54-,55-,56-,57+,60-/m1/s1.
What are the key properties of (3S,4R)-4-[[(2S)-2-[[(2R)-3-(4-fluorophenyl)-2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoic acid?
(3S,4R)-4-[[(2S)-2-[[(2R)-3-(4-fluorophenyl)-2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoic acid has a molecular weight of 1072.38 g/mol, XLogP of 10.46, 27 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[(2S)-2-[[(2R)-3-(4-fluorophenyl)-2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoic acid is sourced from PubChem (CID 87239460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).