prop-2-enyl (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-methylhexanoate

C67H70FN3O7S2 — CID 87239627

About prop-2-enyl (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-methylhexanoate

prop-2-enyl (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-methylhexanoate (PubChem CID 87239627) has the molecular formula C67H70FN3O7S2 and a molecular weight of 1112.44 g/mol. Its IUPAC name is prop-2-enyl (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-methylhexanoate.

Molecular Properties

• Compound Name: prop-2-enyl (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-methylhexanoate
• PubChem CID: 87239627
• Molecular Formula: C67H70FN3O7S2
• Molecular Weight: 1112.44 g/mol
• Exact Mass: 1111.46
• IUPAC Name: prop-2-enyl (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-methylhexanoate
• SMILES: C=CCOC(=O)C[C@H](O)[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(C)C
• InChI: InChI=1S/C67H70FN3O7S2/c1-4-42-78-62(75)46-60(73)63(48(2)3)71-65(77)59(47-80-67(53-31-17-8-18-32-53,54-33-19-9-20-34-54)55-35-21-10-22-36-55)70-64(76)58(44-49-38-40-56(68)41-39-49)69-61(74)45-57(72)37-23-24-43-79-66(50-25-11-5-12-26-50,51-27-13-6-14-28-51)52-29-15-7-16-30-52/h4-23,25-41,48,57-60,63,72-73H,1,24,42-47H2,2-3H3,(H,69,74)(H,70,76)(H,71,77)/b37-23+/t57-,58-,59-,60+,63-/m1/s1
• InChIKey: YJHXVIWUHDUAMR-JWEZIPBISA-N
• XLogP: 11.11
• TPSA: 154.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 29
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1112.44
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (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-methylhexanoate?

The IUPAC name of prop-2-enyl (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-methylhexanoate (CID 87239627) is prop-2-enyl (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-methylhexanoate.

What is the SMILES notation for prop-2-enyl (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-methylhexanoate?

The canonical SMILES for prop-2-enyl (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-methylhexanoate is C=CCOC(=O)C[C@H](O)[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(C)C.

What is the InChIKey of prop-2-enyl (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-methylhexanoate?

The InChIKey is YJHXVIWUHDUAMR-JWEZIPBISA-N. The full InChI is InChI=1S/C67H70FN3O7S2/c1-4-42-78-62(75)46-60(73)63(48(2)3)71-65(77)59(47-80-67(53-31-17-8-18-32-53,54-33-19-9-20-34-54)55-35-21-10-22-36-55)70-64(76)58(44-49-38-40-56(68)41-39-49)69-61(74)45-57(72)37-23-24-43-79-66(50-25-11-5-12-26-50,51-27-13-6-14-28-51)52-29-15-7-16-30-52/h4-23,25-41,48,57-60,63,72-73H,1,24,42-47H2,2-3H3,(H,69,74)(H,70,76)(H,71,77)/b37-23+/t57-,58-,59-,60+,63-/m1/s1.

What are the key properties of prop-2-enyl (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-methylhexanoate?

prop-2-enyl (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-methylhexanoate has a molecular weight of 1112.44 g/mol, XLogP of 11.11, 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)-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-methylhexanoate is sourced from PubChem (CID 87239627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).