(5R)-5-tert-butyl-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one

C25H33NOS — CID 24789370

IUPAC(5R)-5-tert-butyl-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one
SMILESCC(C)(C)[C@@H]1CCC(=O)N(CC[C@H](Sc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H33NOS/c1-25(2,3)21-14-15-24(27)26(18-16-21)19-17-23(20-10-6-4-7-11-20)28-22-12-8-5-9-13-22/h4-13,21,23H,14-19H2,1-3H3/t21-,23+/m1/s1
InChIKeyUODHBKAFNBRALE-GGAORHGYSA-N
MW395.61 g/mol
LogP6.58
Rot. Bonds6

About (5R)-5-tert-butyl-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one

(5R)-5-tert-butyl-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one (PubChem CID 24789370) has the molecular formula C25H33NOS and a molecular weight of 395.61 g/mol. Its IUPAC name is (5R)-5-tert-butyl-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one.

Molecular Properties

Compound Name(5R)-5-tert-butyl-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one
PubChem CID24789370
Molecular FormulaC25H33NOS
Molecular Weight395.61 g/mol
Exact Mass395.23
IUPAC Name(5R)-5-tert-butyl-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one
SMILESCC(C)(C)[C@@H]1CCC(=O)N(CC[C@H](Sc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H33NOS/c1-25(2,3)21-14-15-24(27)26(18-16-21)19-17-23(20-10-6-4-7-11-20)28-22-12-8-5-9-13-22/h4-13,21,23H,14-19H2,1-3H3/t21-,23+/m1/s1
InChIKeyUODHBKAFNBRALE-GGAORHGYSA-N
XLogP6.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.61
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-tert-butyl-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one?
The IUPAC name of (5R)-5-tert-butyl-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one (CID 24789370) is (5R)-5-tert-butyl-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one.
What is the SMILES notation for (5R)-5-tert-butyl-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one?
The canonical SMILES for (5R)-5-tert-butyl-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one is CC(C)(C)[C@@H]1CCC(=O)N(CC[C@H](Sc2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (5R)-5-tert-butyl-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one?
The InChIKey is UODHBKAFNBRALE-GGAORHGYSA-N. The full InChI is InChI=1S/C25H33NOS/c1-25(2,3)21-14-15-24(27)26(18-16-21)19-17-23(20-10-6-4-7-11-20)28-22-12-8-5-9-13-22/h4-13,21,23H,14-19H2,1-3H3/t21-,23+/m1/s1.
What are the key properties of (5R)-5-tert-butyl-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one?
(5R)-5-tert-butyl-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one has a molecular weight of 395.61 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-tert-butyl-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one is sourced from PubChem (CID 24789370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).