(1S,2R,7S,9R)-5-benzyl-12-phenyl-7-phenylsulfanyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one

C27H25NO5S — CID 91659125

IUPAC(1S,2R,7S,9R)-5-benzyl-12-phenyl-7-phenylsulfanyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one
SMILESO=C1O[C@@H]2C([C@H](Sc3ccccc3)O[C@@H]3COC(c4ccccc4)O[C@@H]23)N1Cc1ccccc1
InChIInChI=1S/C27H25NO5S/c29-27-28(16-18-10-4-1-5-11-18)22-24(33-27)23-21(31-26(22)34-20-14-8-3-9-15-20)17-30-25(32-23)19-12-6-2-7-13-19/h1-15,21-26H,16-17H2/t21-,22?,23-,24-,25?,26+/m1/s1
InChIKeyIPBJFGDRNYVDGL-TWGFCZDUSA-N
MW475.57 g/mol
LogP5.01
Rot. Bonds5

About (1S,2R,7S,9R)-5-benzyl-12-phenyl-7-phenylsulfanyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one

(1S,2R,7S,9R)-5-benzyl-12-phenyl-7-phenylsulfanyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one (PubChem CID 91659125) has the molecular formula C27H25NO5S and a molecular weight of 475.57 g/mol. Its IUPAC name is (1S,2R,7S,9R)-5-benzyl-12-phenyl-7-phenylsulfanyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one.

Molecular Properties

Compound Name(1S,2R,7S,9R)-5-benzyl-12-phenyl-7-phenylsulfanyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one
PubChem CID91659125
Molecular FormulaC27H25NO5S
Molecular Weight475.57 g/mol
Exact Mass475.15
IUPAC Name(1S,2R,7S,9R)-5-benzyl-12-phenyl-7-phenylsulfanyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one
SMILESO=C1O[C@@H]2C([C@H](Sc3ccccc3)O[C@@H]3COC(c4ccccc4)O[C@@H]23)N1Cc1ccccc1
InChIInChI=1S/C27H25NO5S/c29-27-28(16-18-10-4-1-5-11-18)22-24(33-27)23-21(31-26(22)34-20-14-8-3-9-15-20)17-30-25(32-23)19-12-6-2-7-13-19/h1-15,21-26H,16-17H2/t21-,22?,23-,24-,25?,26+/m1/s1
InChIKeyIPBJFGDRNYVDGL-TWGFCZDUSA-N
XLogP5.01
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,2R,7S,9R)-5-benzyl-12-phenyl-7-phenylsulfanyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,7S,9R)-5-benzyl-12-phenyl-7-phenylsulfanyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one?
The IUPAC name of (1S,2R,7S,9R)-5-benzyl-12-phenyl-7-phenylsulfanyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one (CID 91659125) is (1S,2R,7S,9R)-5-benzyl-12-phenyl-7-phenylsulfanyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one.
What is the SMILES notation for (1S,2R,7S,9R)-5-benzyl-12-phenyl-7-phenylsulfanyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one?
The canonical SMILES for (1S,2R,7S,9R)-5-benzyl-12-phenyl-7-phenylsulfanyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one is O=C1O[C@@H]2C([C@H](Sc3ccccc3)O[C@@H]3COC(c4ccccc4)O[C@@H]23)N1Cc1ccccc1.
What is the InChIKey of (1S,2R,7S,9R)-5-benzyl-12-phenyl-7-phenylsulfanyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one?
The InChIKey is IPBJFGDRNYVDGL-TWGFCZDUSA-N. The full InChI is InChI=1S/C27H25NO5S/c29-27-28(16-18-10-4-1-5-11-18)22-24(33-27)23-21(31-26(22)34-20-14-8-3-9-15-20)17-30-25(32-23)19-12-6-2-7-13-19/h1-15,21-26H,16-17H2/t21-,22?,23-,24-,25?,26+/m1/s1.
What are the key properties of (1S,2R,7S,9R)-5-benzyl-12-phenyl-7-phenylsulfanyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one?
(1S,2R,7S,9R)-5-benzyl-12-phenyl-7-phenylsulfanyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one has a molecular weight of 475.57 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7S,9R)-5-benzyl-12-phenyl-7-phenylsulfanyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one is sourced from PubChem (CID 91659125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).