(5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-tert-butylazepan-2-one

C25H32BrNOS — CID 42628576

IUPAC(5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-tert-butylazepan-2-one
SMILESCC(C)(C)[C@@H]1CCC(=O)N(CC[C@H](Sc2ccc(Br)cc2)c2ccccc2)CC1
InChIInChI=1S/C25H32BrNOS/c1-25(2,3)20-9-14-24(28)27(17-15-20)18-16-23(19-7-5-4-6-8-19)29-22-12-10-21(26)11-13-22/h4-8,10-13,20,23H,9,14-18H2,1-3H3/t20-,23+/m1/s1
InChIKeyIJMRKNABXULMMA-OFNKIYASSA-N
MW474.51 g/mol
LogP7.35
Rot. Bonds6

About (5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-tert-butylazepan-2-one

(5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-tert-butylazepan-2-one (PubChem CID 42628576) has the molecular formula C25H32BrNOS and a molecular weight of 474.51 g/mol. Its IUPAC name is (5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-tert-butylazepan-2-one.

Molecular Properties

Compound Name(5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-tert-butylazepan-2-one
PubChem CID42628576
Molecular FormulaC25H32BrNOS
Molecular Weight474.51 g/mol
Exact Mass473.14
IUPAC Name(5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-tert-butylazepan-2-one
SMILESCC(C)(C)[C@@H]1CCC(=O)N(CC[C@H](Sc2ccc(Br)cc2)c2ccccc2)CC1
InChIInChI=1S/C25H32BrNOS/c1-25(2,3)20-9-14-24(28)27(17-15-20)18-16-23(19-7-5-4-6-8-19)29-22-12-10-21(26)11-13-22/h4-8,10-13,20,23H,9,14-18H2,1-3H3/t20-,23+/m1/s1
InChIKeyIJMRKNABXULMMA-OFNKIYASSA-N
XLogP7.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.51
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-tert-butylazepan-2-one?
The IUPAC name of (5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-tert-butylazepan-2-one (CID 42628576) is (5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-tert-butylazepan-2-one.
What is the SMILES notation for (5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-tert-butylazepan-2-one?
The canonical SMILES for (5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-tert-butylazepan-2-one is CC(C)(C)[C@@H]1CCC(=O)N(CC[C@H](Sc2ccc(Br)cc2)c2ccccc2)CC1.
What is the InChIKey of (5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-tert-butylazepan-2-one?
The InChIKey is IJMRKNABXULMMA-OFNKIYASSA-N. The full InChI is InChI=1S/C25H32BrNOS/c1-25(2,3)20-9-14-24(28)27(17-15-20)18-16-23(19-7-5-4-6-8-19)29-22-12-10-21(26)11-13-22/h4-8,10-13,20,23H,9,14-18H2,1-3H3/t20-,23+/m1/s1.
What are the key properties of (5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-tert-butylazepan-2-one?
(5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-tert-butylazepan-2-one has a molecular weight of 474.51 g/mol, XLogP of 7.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-tert-butylazepan-2-one is sourced from PubChem (CID 42628576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).