S-[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R,3S)-3-hydroxy-3-phenyl-2-phenylmethoxypropanethioate

C41H43NO5S2 — CID 25179975

IUPACS-[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R,3S)-3-hydroxy-3-phenyl-2-phenylmethoxypropanethioate
SMILESCc1cc(C)c(S(=O)(=O)N(Cc2ccccc2)[C@H](C)[C@@H](SC(=O)[C@H](OCc2ccccc2)[C@@H](O)c2ccccc2)c2ccccc2)c(C)c1
InChIInChI=1S/C41H43NO5S2/c1-29-25-30(2)40(31(3)26-29)49(45,46)42(27-33-17-9-5-10-18-33)32(4)39(36-23-15-8-16-24-36)48-41(44)38(37(43)35-21-13-7-14-22-35)47-28-34-19-11-6-12-20-34/h5-26,32,37-39,43H,27-28H2,1-4H3/t32-,37+,38-,39-/m1/s1
InChIKeyANXOZAZCVYENNO-PZXGITDCSA-N
MW693.93 g/mol
LogP8.51
Rot. Bonds14

About S-[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R,3S)-3-hydroxy-3-phenyl-2-phenylmethoxypropanethioate

S-[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R,3S)-3-hydroxy-3-phenyl-2-phenylmethoxypropanethioate (PubChem CID 25179975) has the molecular formula C41H43NO5S2 and a molecular weight of 693.93 g/mol. Its IUPAC name is S-[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R,3S)-3-hydroxy-3-phenyl-2-phenylmethoxypropanethioate.

Molecular Properties

Compound NameS-[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R,3S)-3-hydroxy-3-phenyl-2-phenylmethoxypropanethioate
PubChem CID25179975
Molecular FormulaC41H43NO5S2
Molecular Weight693.93 g/mol
Exact Mass693.26
IUPAC NameS-[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R,3S)-3-hydroxy-3-phenyl-2-phenylmethoxypropanethioate
SMILESCc1cc(C)c(S(=O)(=O)N(Cc2ccccc2)[C@H](C)[C@@H](SC(=O)[C@H](OCc2ccccc2)[C@@H](O)c2ccccc2)c2ccccc2)c(C)c1
InChIInChI=1S/C41H43NO5S2/c1-29-25-30(2)40(31(3)26-29)49(45,46)42(27-33-17-9-5-10-18-33)32(4)39(36-23-15-8-16-24-36)48-41(44)38(37(43)35-21-13-7-14-22-35)47-28-34-19-11-6-12-20-34/h5-26,32,37-39,43H,27-28H2,1-4H3/t32-,37+,38-,39-/m1/s1
InChIKeyANXOZAZCVYENNO-PZXGITDCSA-N
XLogP8.51
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.93
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R,3S)-3-hydroxy-3-phenyl-2-phenylmethoxypropanethioate?
The IUPAC name of S-[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R,3S)-3-hydroxy-3-phenyl-2-phenylmethoxypropanethioate (CID 25179975) is S-[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R,3S)-3-hydroxy-3-phenyl-2-phenylmethoxypropanethioate.
What is the SMILES notation for S-[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R,3S)-3-hydroxy-3-phenyl-2-phenylmethoxypropanethioate?
The canonical SMILES for S-[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R,3S)-3-hydroxy-3-phenyl-2-phenylmethoxypropanethioate is Cc1cc(C)c(S(=O)(=O)N(Cc2ccccc2)[C@H](C)[C@@H](SC(=O)[C@H](OCc2ccccc2)[C@@H](O)c2ccccc2)c2ccccc2)c(C)c1.
What is the InChIKey of S-[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R,3S)-3-hydroxy-3-phenyl-2-phenylmethoxypropanethioate?
The InChIKey is ANXOZAZCVYENNO-PZXGITDCSA-N. The full InChI is InChI=1S/C41H43NO5S2/c1-29-25-30(2)40(31(3)26-29)49(45,46)42(27-33-17-9-5-10-18-33)32(4)39(36-23-15-8-16-24-36)48-41(44)38(37(43)35-21-13-7-14-22-35)47-28-34-19-11-6-12-20-34/h5-26,32,37-39,43H,27-28H2,1-4H3/t32-,37+,38-,39-/m1/s1.
What are the key properties of S-[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R,3S)-3-hydroxy-3-phenyl-2-phenylmethoxypropanethioate?
S-[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R,3S)-3-hydroxy-3-phenyl-2-phenylmethoxypropanethioate has a molecular weight of 693.93 g/mol, XLogP of 8.51, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R,3S)-3-hydroxy-3-phenyl-2-phenylmethoxypropanethioate is sourced from PubChem (CID 25179975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).