[(1R,4R,5R,6R,9S,11R,14R,15R,16R,19S)-2,8,12,18-tetraoxo-6,16-bis(sulfanyl)-15-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C38H34F6N2O10S4 — CID 11445928

IUPAC[(1R,4R,5R,6R,9S,11R,14R,15R,16R,19S)-2,8,12,18-tetraoxo-6,16-bis(sulfanyl)-15-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@@H]1[C@H]2[C@H](C[C@@]34SS[C@]5(C[C@@H]6C(=O)C[C@@H](S)[C@H](OC(=O)[C@](OC)(c7ccccc7)C(F)(F)F)[C@@H]6N5C3=O)C(=O)N24)C(=O)C[C@H]1S)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C38H34F6N2O10S4/c1-53-35(37(39,40)41,17-9-5-3-6-10-17)31(51)55-27-23(57)13-21(47)19-15-33-30(50)46-26-20(16-34(46,60-59-33)29(49)45(33)25(19)27)22(48)14-24(58)28(26)56-32(52)36(54-2,38(42,43)44)18-11-7-4-8-12-18/h3-12,19-20,23-28,57-58H,13-16H2,1-2H3/t19-,20-,23-,24-,25-,26-,27+,28+,33-,34-,35-,36-/m1/s1
InChIKeyIIZYSDCIUKLURW-HLFDARIBSA-N
MW920.95 g/mol
LogP4.80
Rot. Bonds8

About [(1R,4R,5R,6R,9S,11R,14R,15R,16R,19S)-2,8,12,18-tetraoxo-6,16-bis(sulfanyl)-15-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1R,4R,5R,6R,9S,11R,14R,15R,16R,19S)-2,8,12,18-tetraoxo-6,16-bis(sulfanyl)-15-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 11445928) has the molecular formula C38H34F6N2O10S4 and a molecular weight of 920.95 g/mol. Its IUPAC name is [(1R,4R,5R,6R,9S,11R,14R,15R,16R,19S)-2,8,12,18-tetraoxo-6,16-bis(sulfanyl)-15-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1R,4R,5R,6R,9S,11R,14R,15R,16R,19S)-2,8,12,18-tetraoxo-6,16-bis(sulfanyl)-15-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID11445928
Molecular FormulaC38H34F6N2O10S4
Molecular Weight920.95 g/mol
Exact Mass920.10
IUPAC Name[(1R,4R,5R,6R,9S,11R,14R,15R,16R,19S)-2,8,12,18-tetraoxo-6,16-bis(sulfanyl)-15-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@@H]1[C@H]2[C@H](C[C@@]34SS[C@]5(C[C@@H]6C(=O)C[C@@H](S)[C@H](OC(=O)[C@](OC)(c7ccccc7)C(F)(F)F)[C@@H]6N5C3=O)C(=O)N24)C(=O)C[C@H]1S)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C38H34F6N2O10S4/c1-53-35(37(39,40)41,17-9-5-3-6-10-17)31(51)55-27-23(57)13-21(47)19-15-33-30(50)46-26-20(16-34(46,60-59-33)29(49)45(33)25(19)27)22(48)14-24(58)28(26)56-32(52)36(54-2,38(42,43)44)18-11-7-4-8-12-18/h3-12,19-20,23-28,57-58H,13-16H2,1-2H3/t19-,20-,23-,24-,25-,26-,27+,28+,33-,34-,35-,36-/m1/s1
InChIKeyIIZYSDCIUKLURW-HLFDARIBSA-N
XLogP4.80
TPSA145.82 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.95
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(1R,4R,5R,6R,9S,11R,14R,15R,16R,19S)-2,8,12,18-tetraoxo-6,16-bis(sulfanyl)-15-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5R,6R,9S,11R,14R,15R,16R,19S)-2,8,12,18-tetraoxo-6,16-bis(sulfanyl)-15-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1R,4R,5R,6R,9S,11R,14R,15R,16R,19S)-2,8,12,18-tetraoxo-6,16-bis(sulfanyl)-15-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 11445928) is [(1R,4R,5R,6R,9S,11R,14R,15R,16R,19S)-2,8,12,18-tetraoxo-6,16-bis(sulfanyl)-15-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1R,4R,5R,6R,9S,11R,14R,15R,16R,19S)-2,8,12,18-tetraoxo-6,16-bis(sulfanyl)-15-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1R,4R,5R,6R,9S,11R,14R,15R,16R,19S)-2,8,12,18-tetraoxo-6,16-bis(sulfanyl)-15-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@](C(=O)O[C@@H]1[C@H]2[C@H](C[C@@]34SS[C@]5(C[C@@H]6C(=O)C[C@@H](S)[C@H](OC(=O)[C@](OC)(c7ccccc7)C(F)(F)F)[C@@H]6N5C3=O)C(=O)N24)C(=O)C[C@H]1S)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(1R,4R,5R,6R,9S,11R,14R,15R,16R,19S)-2,8,12,18-tetraoxo-6,16-bis(sulfanyl)-15-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is IIZYSDCIUKLURW-HLFDARIBSA-N. The full InChI is InChI=1S/C38H34F6N2O10S4/c1-53-35(37(39,40)41,17-9-5-3-6-10-17)31(51)55-27-23(57)13-21(47)19-15-33-30(50)46-26-20(16-34(46,60-59-33)29(49)45(33)25(19)27)22(48)14-24(58)28(26)56-32(52)36(54-2,38(42,43)44)18-11-7-4-8-12-18/h3-12,19-20,23-28,57-58H,13-16H2,1-2H3/t19-,20-,23-,24-,25-,26-,27+,28+,33-,34-,35-,36-/m1/s1.
What are the key properties of [(1R,4R,5R,6R,9S,11R,14R,15R,16R,19S)-2,8,12,18-tetraoxo-6,16-bis(sulfanyl)-15-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1R,4R,5R,6R,9S,11R,14R,15R,16R,19S)-2,8,12,18-tetraoxo-6,16-bis(sulfanyl)-15-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 920.95 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,5R,6R,9S,11R,14R,15R,16R,19S)-2,8,12,18-tetraoxo-6,16-bis(sulfanyl)-15-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosan-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 11445928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).