(5R)-5-tert-butyl-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one

C26H35NOS — CID 24793509

IUPAC(5R)-5-tert-butyl-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one
SMILESCc1ccc(S[C@@H](CCN2CC[C@H](C(C)(C)C)CCC2=O)c2ccccc2)cc1
InChIInChI=1S/C26H35NOS/c1-20-10-13-23(14-11-20)29-24(21-8-6-5-7-9-21)17-19-27-18-16-22(26(2,3)4)12-15-25(27)28/h5-11,13-14,22,24H,12,15-19H2,1-4H3/t22-,24+/m1/s1
InChIKeyZIWLVNLLFFCICD-VWNXMTODSA-N
MW409.64 g/mol
LogP6.89
Rot. Bonds6

About (5R)-5-tert-butyl-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one

(5R)-5-tert-butyl-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one (PubChem CID 24793509) has the molecular formula C26H35NOS and a molecular weight of 409.64 g/mol. Its IUPAC name is (5R)-5-tert-butyl-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one.

Molecular Properties

Compound Name(5R)-5-tert-butyl-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one
PubChem CID24793509
Molecular FormulaC26H35NOS
Molecular Weight409.64 g/mol
Exact Mass409.24
IUPAC Name(5R)-5-tert-butyl-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one
SMILESCc1ccc(S[C@@H](CCN2CC[C@H](C(C)(C)C)CCC2=O)c2ccccc2)cc1
InChIInChI=1S/C26H35NOS/c1-20-10-13-23(14-11-20)29-24(21-8-6-5-7-9-21)17-19-27-18-16-22(26(2,3)4)12-15-25(27)28/h5-11,13-14,22,24H,12,15-19H2,1-4H3/t22-,24+/m1/s1
InChIKeyZIWLVNLLFFCICD-VWNXMTODSA-N
XLogP6.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.64
LogP ≤ 56.89
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-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one?
The IUPAC name of (5R)-5-tert-butyl-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one (CID 24793509) is (5R)-5-tert-butyl-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one.
What is the SMILES notation for (5R)-5-tert-butyl-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one?
The canonical SMILES for (5R)-5-tert-butyl-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one is Cc1ccc(S[C@@H](CCN2CC[C@H](C(C)(C)C)CCC2=O)c2ccccc2)cc1.
What is the InChIKey of (5R)-5-tert-butyl-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one?
The InChIKey is ZIWLVNLLFFCICD-VWNXMTODSA-N. The full InChI is InChI=1S/C26H35NOS/c1-20-10-13-23(14-11-20)29-24(21-8-6-5-7-9-21)17-19-27-18-16-22(26(2,3)4)12-15-25(27)28/h5-11,13-14,22,24H,12,15-19H2,1-4H3/t22-,24+/m1/s1.
What are the key properties of (5R)-5-tert-butyl-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one?
(5R)-5-tert-butyl-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one has a molecular weight of 409.64 g/mol, XLogP of 6.89, 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-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one is sourced from PubChem (CID 24793509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).