[(1R,4S,5S,9R,11R,14S,15S,19R)-1,11-bis(methylsulfanyl)-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C40H40F6N2O10S2 — CID 44614258

IUPAC[(1R,4S,5S,9R,11R,14S,15S,19R)-1,11-bis(methylsulfanyl)-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)O[C@H]1CCC(=O)[C@@H]2C[C@@]3(SC)C(=O)N4[C@@H]5[C@@H](OC(=O)[C@@](OC)(c6ccccc6)C(F)(F)F)CCC(=O)[C@@H]5C[C@@]4(SC)C(=O)N3[C@H]12)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C40H40F6N2O10S2/c1-55-37(39(41,42)43,21-11-7-5-8-12-21)33(53)57-27-17-15-25(49)23-19-35(59-3)32(52)48-30-24(20-36(48,60-4)31(51)47(35)29(23)27)26(50)16-18-28(30)58-34(54)38(56-2,40(44,45)46)22-13-9-6-10-14-22/h5-14,23-24,27-30H,15-20H2,1-4H3/t23-,24-,27-,28-,29-,30-,35+,36+,37-,38-/m0/s1
InChIKeyYDGGVXMWFUOMHE-DOWOLYDZSA-N
MW886.89 g/mol
LogP5.31
Rot. Bonds10

About [(1R,4S,5S,9R,11R,14S,15S,19R)-1,11-bis(methylsulfanyl)-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1R,4S,5S,9R,11R,14S,15S,19R)-1,11-bis(methylsulfanyl)-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 44614258) has the molecular formula C40H40F6N2O10S2 and a molecular weight of 886.89 g/mol. Its IUPAC name is [(1R,4S,5S,9R,11R,14S,15S,19R)-1,11-bis(methylsulfanyl)-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1R,4S,5S,9R,11R,14S,15S,19R)-1,11-bis(methylsulfanyl)-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID44614258
Molecular FormulaC40H40F6N2O10S2
Molecular Weight886.89 g/mol
Exact Mass886.20
IUPAC Name[(1R,4S,5S,9R,11R,14S,15S,19R)-1,11-bis(methylsulfanyl)-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)O[C@H]1CCC(=O)[C@@H]2C[C@@]3(SC)C(=O)N4[C@@H]5[C@@H](OC(=O)[C@@](OC)(c6ccccc6)C(F)(F)F)CCC(=O)[C@@H]5C[C@@]4(SC)C(=O)N3[C@H]12)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C40H40F6N2O10S2/c1-55-37(39(41,42)43,21-11-7-5-8-12-21)33(53)57-27-17-15-25(49)23-19-35(59-3)32(52)48-30-24(20-36(48,60-4)31(51)47(35)29(23)27)26(50)16-18-28(30)58-34(54)38(56-2,40(44,45)46)22-13-9-6-10-14-22/h5-14,23-24,27-30H,15-20H2,1-4H3/t23-,24-,27-,28-,29-,30-,35+,36+,37-,38-/m0/s1
InChIKeyYDGGVXMWFUOMHE-DOWOLYDZSA-N
XLogP5.31
TPSA145.82 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.89
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze [(1R,4S,5S,9R,11R,14S,15S,19R)-1,11-bis(methylsulfanyl)-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-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,15S,19R)-1,11-bis(methylsulfanyl)-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1R,4S,5S,9R,11R,14S,15S,19R)-1,11-bis(methylsulfanyl)-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 44614258) is [(1R,4S,5S,9R,11R,14S,15S,19R)-1,11-bis(methylsulfanyl)-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1R,4S,5S,9R,11R,14S,15S,19R)-1,11-bis(methylsulfanyl)-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1R,4S,5S,9R,11R,14S,15S,19R)-1,11-bis(methylsulfanyl)-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@](C(=O)O[C@H]1CCC(=O)[C@@H]2C[C@@]3(SC)C(=O)N4[C@@H]5[C@@H](OC(=O)[C@@](OC)(c6ccccc6)C(F)(F)F)CCC(=O)[C@@H]5C[C@@]4(SC)C(=O)N3[C@H]12)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(1R,4S,5S,9R,11R,14S,15S,19R)-1,11-bis(methylsulfanyl)-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is YDGGVXMWFUOMHE-DOWOLYDZSA-N. The full InChI is InChI=1S/C40H40F6N2O10S2/c1-55-37(39(41,42)43,21-11-7-5-8-12-21)33(53)57-27-17-15-25(49)23-19-35(59-3)32(52)48-30-24(20-36(48,60-4)31(51)47(35)29(23)27)26(50)16-18-28(30)58-34(54)38(56-2,40(44,45)46)22-13-9-6-10-14-22/h5-14,23-24,27-30H,15-20H2,1-4H3/t23-,24-,27-,28-,29-,30-,35+,36+,37-,38-/m0/s1.
What are the key properties of [(1R,4S,5S,9R,11R,14S,15S,19R)-1,11-bis(methylsulfanyl)-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1R,4S,5S,9R,11R,14S,15S,19R)-1,11-bis(methylsulfanyl)-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 886.89 g/mol, XLogP of 5.31, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5S,9R,11R,14S,15S,19R)-1,11-bis(methylsulfanyl)-2,8,12,18-tetraoxo-15-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-5-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 44614258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).