2-[3-[(1R,5S)-3-(4-fluorophenyl)-2-propanoyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide

C63H64FN3O2S2 — CID 10855104

IUPAC2-[3-[(1R,5S)-3-(4-fluorophenyl)-2-propanoyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
SMILESCCC(=O)C1=C(c2ccc(F)cc2)C[C@@H]2CC[C@H]1N2CCCN(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C63H64FN3O2S2/c1-2-59(68)61-57(48-34-36-55(64)37-35-48)46-56-38-39-58(61)67(56)42-21-41-66(43-45-71-63(52-28-15-6-16-29-52,53-30-17-7-18-31-53)54-32-19-8-20-33-54)47-60(69)65-40-44-70-62(49-22-9-3-10-23-49,50-24-11-4-12-25-50)51-26-13-5-14-27-51/h3-20,22-37,56,58H,2,21,38-47H2,1H3,(H,65,69)/t56-,58+/m0/s1
InChIKeyZICAUCXHTZSBPK-XLYOYXEZSA-N
MW978.36 g/mol
LogP13.05
Rot. Bonds23

About 2-[3-[(1R,5S)-3-(4-fluorophenyl)-2-propanoyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide

2-[3-[(1R,5S)-3-(4-fluorophenyl)-2-propanoyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide (PubChem CID 10855104) has the molecular formula C63H64FN3O2S2 and a molecular weight of 978.36 g/mol. Its IUPAC name is 2-[3-[(1R,5S)-3-(4-fluorophenyl)-2-propanoyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide.

Molecular Properties

Compound Name2-[3-[(1R,5S)-3-(4-fluorophenyl)-2-propanoyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
PubChem CID10855104
Molecular FormulaC63H64FN3O2S2
Molecular Weight978.36 g/mol
Exact Mass977.44
IUPAC Name2-[3-[(1R,5S)-3-(4-fluorophenyl)-2-propanoyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
SMILESCCC(=O)C1=C(c2ccc(F)cc2)C[C@@H]2CC[C@H]1N2CCCN(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C63H64FN3O2S2/c1-2-59(68)61-57(48-34-36-55(64)37-35-48)46-56-38-39-58(61)67(56)42-21-41-66(43-45-71-63(52-28-15-6-16-29-52,53-30-17-7-18-31-53)54-32-19-8-20-33-54)47-60(69)65-40-44-70-62(49-22-9-3-10-23-49,50-24-11-4-12-25-50)51-26-13-5-14-27-51/h3-20,22-37,56,58H,2,21,38-47H2,1H3,(H,65,69)/t56-,58+/m0/s1
InChIKeyZICAUCXHTZSBPK-XLYOYXEZSA-N
XLogP13.05
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.36
LogP ≤ 513.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R,5S)-3-(4-fluorophenyl)-2-propanoyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide?
The IUPAC name of 2-[3-[(1R,5S)-3-(4-fluorophenyl)-2-propanoyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide (CID 10855104) is 2-[3-[(1R,5S)-3-(4-fluorophenyl)-2-propanoyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide.
What is the SMILES notation for 2-[3-[(1R,5S)-3-(4-fluorophenyl)-2-propanoyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide?
The canonical SMILES for 2-[3-[(1R,5S)-3-(4-fluorophenyl)-2-propanoyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide is CCC(=O)C1=C(c2ccc(F)cc2)C[C@@H]2CC[C@H]1N2CCCN(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[3-[(1R,5S)-3-(4-fluorophenyl)-2-propanoyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide?
The InChIKey is ZICAUCXHTZSBPK-XLYOYXEZSA-N. The full InChI is InChI=1S/C63H64FN3O2S2/c1-2-59(68)61-57(48-34-36-55(64)37-35-48)46-56-38-39-58(61)67(56)42-21-41-66(43-45-71-63(52-28-15-6-16-29-52,53-30-17-7-18-31-53)54-32-19-8-20-33-54)47-60(69)65-40-44-70-62(49-22-9-3-10-23-49,50-24-11-4-12-25-50)51-26-13-5-14-27-51/h3-20,22-37,56,58H,2,21,38-47H2,1H3,(H,65,69)/t56-,58+/m0/s1.
What are the key properties of 2-[3-[(1R,5S)-3-(4-fluorophenyl)-2-propanoyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide?
2-[3-[(1R,5S)-3-(4-fluorophenyl)-2-propanoyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide has a molecular weight of 978.36 g/mol, XLogP of 13.05, 23 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1R,5S)-3-(4-fluorophenyl)-2-propanoyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide is sourced from PubChem (CID 10855104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).