[(1R,4S,5S,9R,11R,14S,15R,16R,19R)-11-methylsulfanyl-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[14.4.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C39H36F6N2O10S3 — CID 46873269

IUPAC[(1R,4S,5S,9R,11R,14S,15R,16R,19R)-11-methylsulfanyl-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[14.4.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)O[C@@H]1[C@@H]2[C@H]3C[C@@]4(SS[C@@H]1CC3=O)C(=O)N1[C@@H]3[C@@H](OC(=O)[C@@](OC)(c5ccccc5)C(F)(F)F)CCC(=O)[C@@H]3C[C@@]1(SC)C(=O)N24)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C39H36F6N2O10S3/c1-54-36(38(40,41)42,19-10-6-4-7-11-19)32(52)56-25-15-14-23(48)21-17-34(58-3)30(50)47-28-22-18-35(47,31(51)46(34)27(21)25)60-59-26(16-24(22)49)29(28)57-33(53)37(55-2,39(43,44)45)20-12-8-5-9-13-20/h4-13,21-22,25-29H,14-18H2,1-3H3/t21-,22-,25-,26+,27-,28-,29-,34+,35+,36-,37-/m0/s1
InChIKeySBADMQSNJISDPF-TWHULIIXSA-N
MW902.91 g/mol
LogP5.32
Rot. Bonds9

About [(1R,4S,5S,9R,11R,14S,15R,16R,19R)-11-methylsulfanyl-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[14.4.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1R,4S,5S,9R,11R,14S,15R,16R,19R)-11-methylsulfanyl-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[14.4.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 46873269) has the molecular formula C39H36F6N2O10S3 and a molecular weight of 902.91 g/mol. Its IUPAC name is [(1R,4S,5S,9R,11R,14S,15R,16R,19R)-11-methylsulfanyl-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[14.4.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1R,4S,5S,9R,11R,14S,15R,16R,19R)-11-methylsulfanyl-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[14.4.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID46873269
Molecular FormulaC39H36F6N2O10S3
Molecular Weight902.91 g/mol
Exact Mass902.14
IUPAC Name[(1R,4S,5S,9R,11R,14S,15R,16R,19R)-11-methylsulfanyl-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[14.4.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)O[C@@H]1[C@@H]2[C@H]3C[C@@]4(SS[C@@H]1CC3=O)C(=O)N1[C@@H]3[C@@H](OC(=O)[C@@](OC)(c5ccccc5)C(F)(F)F)CCC(=O)[C@@H]3C[C@@]1(SC)C(=O)N24)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C39H36F6N2O10S3/c1-54-36(38(40,41)42,19-10-6-4-7-11-19)32(52)56-25-15-14-23(48)21-17-34(58-3)30(50)47-28-22-18-35(47,31(51)46(34)27(21)25)60-59-26(16-24(22)49)29(28)57-33(53)37(55-2,39(43,44)45)20-12-8-5-9-13-20/h4-13,21-22,25-29H,14-18H2,1-3H3/t21-,22-,25-,26+,27-,28-,29-,34+,35+,36-,37-/m0/s1
InChIKeySBADMQSNJISDPF-TWHULIIXSA-N
XLogP5.32
TPSA145.82 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.91
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze [(1R,4S,5S,9R,11R,14S,15R,16R,19R)-11-methylsulfanyl-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[14.4.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5S,9R,11R,14S,15R,16R,19R)-11-methylsulfanyl-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[14.4.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1R,4S,5S,9R,11R,14S,15R,16R,19R)-11-methylsulfanyl-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[14.4.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 46873269) is [(1R,4S,5S,9R,11R,14S,15R,16R,19R)-11-methylsulfanyl-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[14.4.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1R,4S,5S,9R,11R,14S,15R,16R,19R)-11-methylsulfanyl-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[14.4.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1R,4S,5S,9R,11R,14S,15R,16R,19R)-11-methylsulfanyl-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[14.4.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@](C(=O)O[C@@H]1[C@@H]2[C@H]3C[C@@]4(SS[C@@H]1CC3=O)C(=O)N1[C@@H]3[C@@H](OC(=O)[C@@](OC)(c5ccccc5)C(F)(F)F)CCC(=O)[C@@H]3C[C@@]1(SC)C(=O)N24)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(1R,4S,5S,9R,11R,14S,15R,16R,19R)-11-methylsulfanyl-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[14.4.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is SBADMQSNJISDPF-TWHULIIXSA-N. The full InChI is InChI=1S/C39H36F6N2O10S3/c1-54-36(38(40,41)42,19-10-6-4-7-11-19)32(52)56-25-15-14-23(48)21-17-34(58-3)30(50)47-28-22-18-35(47,31(51)46(34)27(21)25)60-59-26(16-24(22)49)29(28)57-33(53)37(55-2,39(43,44)45)20-12-8-5-9-13-20/h4-13,21-22,25-29H,14-18H2,1-3H3/t21-,22-,25-,26+,27-,28-,29-,34+,35+,36-,37-/m0/s1.
What are the key properties of [(1R,4S,5S,9R,11R,14S,15R,16R,19R)-11-methylsulfanyl-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[14.4.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1R,4S,5S,9R,11R,14S,15R,16R,19R)-11-methylsulfanyl-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[14.4.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 902.91 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5S,9R,11R,14S,15R,16R,19R)-11-methylsulfanyl-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[14.4.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 46873269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).