[(2S,3R)-4-[2,2-bis(phenylsulfanyl)ethenyl-[(1S)-1-phenylethyl]amino]-3-bromo-4-oxobutan-2-yl] acetate

C28H28BrNO3S2 — CID 10984655

IUPAC[(2S,3R)-4-[2,2-bis(phenylsulfanyl)ethenyl-[(1S)-1-phenylethyl]amino]-3-bromo-4-oxobutan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)[C@@H](Br)C(=O)N(C=C(Sc1ccccc1)Sc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C28H28BrNO3S2/c1-20(23-13-7-4-8-14-23)30(28(32)27(29)21(2)33-22(3)31)19-26(34-24-15-9-5-10-16-24)35-25-17-11-6-12-18-25/h4-21,27H,1-3H3/t20-,21-,27+/m0/s1
InChIKeyYFCMOHLPELQGGF-NOMHHCBYSA-N
MW570.57 g/mol
LogP7.67
Rot. Bonds10

About [(2S,3R)-4-[2,2-bis(phenylsulfanyl)ethenyl-[(1S)-1-phenylethyl]amino]-3-bromo-4-oxobutan-2-yl] acetate

[(2S,3R)-4-[2,2-bis(phenylsulfanyl)ethenyl-[(1S)-1-phenylethyl]amino]-3-bromo-4-oxobutan-2-yl] acetate (PubChem CID 10984655) has the molecular formula C28H28BrNO3S2 and a molecular weight of 570.57 g/mol. Its IUPAC name is [(2S,3R)-4-[2,2-bis(phenylsulfanyl)ethenyl-[(1S)-1-phenylethyl]amino]-3-bromo-4-oxobutan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3R)-4-[2,2-bis(phenylsulfanyl)ethenyl-[(1S)-1-phenylethyl]amino]-3-bromo-4-oxobutan-2-yl] acetate
PubChem CID10984655
Molecular FormulaC28H28BrNO3S2
Molecular Weight570.57 g/mol
Exact Mass569.07
IUPAC Name[(2S,3R)-4-[2,2-bis(phenylsulfanyl)ethenyl-[(1S)-1-phenylethyl]amino]-3-bromo-4-oxobutan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)[C@@H](Br)C(=O)N(C=C(Sc1ccccc1)Sc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C28H28BrNO3S2/c1-20(23-13-7-4-8-14-23)30(28(32)27(29)21(2)33-22(3)31)19-26(34-24-15-9-5-10-16-24)35-25-17-11-6-12-18-25/h4-21,27H,1-3H3/t20-,21-,27+/m0/s1
InChIKeyYFCMOHLPELQGGF-NOMHHCBYSA-N
XLogP7.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.57
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-[2,2-bis(phenylsulfanyl)ethenyl-[(1S)-1-phenylethyl]amino]-3-bromo-4-oxobutan-2-yl] acetate?
The IUPAC name of [(2S,3R)-4-[2,2-bis(phenylsulfanyl)ethenyl-[(1S)-1-phenylethyl]amino]-3-bromo-4-oxobutan-2-yl] acetate (CID 10984655) is [(2S,3R)-4-[2,2-bis(phenylsulfanyl)ethenyl-[(1S)-1-phenylethyl]amino]-3-bromo-4-oxobutan-2-yl] acetate.
What is the SMILES notation for [(2S,3R)-4-[2,2-bis(phenylsulfanyl)ethenyl-[(1S)-1-phenylethyl]amino]-3-bromo-4-oxobutan-2-yl] acetate?
The canonical SMILES for [(2S,3R)-4-[2,2-bis(phenylsulfanyl)ethenyl-[(1S)-1-phenylethyl]amino]-3-bromo-4-oxobutan-2-yl] acetate is CC(=O)O[C@@H](C)[C@@H](Br)C(=O)N(C=C(Sc1ccccc1)Sc1ccccc1)[C@@H](C)c1ccccc1.
What is the InChIKey of [(2S,3R)-4-[2,2-bis(phenylsulfanyl)ethenyl-[(1S)-1-phenylethyl]amino]-3-bromo-4-oxobutan-2-yl] acetate?
The InChIKey is YFCMOHLPELQGGF-NOMHHCBYSA-N. The full InChI is InChI=1S/C28H28BrNO3S2/c1-20(23-13-7-4-8-14-23)30(28(32)27(29)21(2)33-22(3)31)19-26(34-24-15-9-5-10-16-24)35-25-17-11-6-12-18-25/h4-21,27H,1-3H3/t20-,21-,27+/m0/s1.
What are the key properties of [(2S,3R)-4-[2,2-bis(phenylsulfanyl)ethenyl-[(1S)-1-phenylethyl]amino]-3-bromo-4-oxobutan-2-yl] acetate?
[(2S,3R)-4-[2,2-bis(phenylsulfanyl)ethenyl-[(1S)-1-phenylethyl]amino]-3-bromo-4-oxobutan-2-yl] acetate has a molecular weight of 570.57 g/mol, XLogP of 7.67, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-4-[2,2-bis(phenylsulfanyl)ethenyl-[(1S)-1-phenylethyl]amino]-3-bromo-4-oxobutan-2-yl] acetate is sourced from PubChem (CID 10984655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).