[(1R,2S)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]hepta-5,6-dienoate

C42H49NO6S — CID 11285462

IUPAC[(1R,2S)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]hepta-5,6-dienoate
SMILESC=C=CCC[C@@H](C(=O)O[C@H](c1ccccc1)[C@H](C)N(Cc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C)[C@H](O)CCOCc1ccccc1
InChIInChI=1S/C42H49NO6S/c1-6-7-11-24-38(39(44)25-26-48-30-36-20-14-9-15-21-36)42(45)49-40(37-22-16-10-17-23-37)34(5)43(29-35-18-12-8-13-19-35)50(46,47)41-32(3)27-31(2)28-33(41)4/h7-10,12-23,27-28,34,38-40,44H,1,11,24-26,29-30H2,2-5H3/t34-,38+,39+,40-/m0/s1
InChIKeyICYJLTRZIZBJNW-CRAYSMOQSA-N
MW695.92 g/mol
LogP8.18
Rot. Bonds18

About [(1R,2S)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]hepta-5,6-dienoate

[(1R,2S)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]hepta-5,6-dienoate (PubChem CID 11285462) has the molecular formula C42H49NO6S and a molecular weight of 695.92 g/mol. Its IUPAC name is [(1R,2S)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]hepta-5,6-dienoate.

Molecular Properties

Compound Name[(1R,2S)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]hepta-5,6-dienoate
PubChem CID11285462
Molecular FormulaC42H49NO6S
Molecular Weight695.92 g/mol
Exact Mass695.33
IUPAC Name[(1R,2S)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]hepta-5,6-dienoate
SMILESC=C=CCC[C@@H](C(=O)O[C@H](c1ccccc1)[C@H](C)N(Cc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C)[C@H](O)CCOCc1ccccc1
InChIInChI=1S/C42H49NO6S/c1-6-7-11-24-38(39(44)25-26-48-30-36-20-14-9-15-21-36)42(45)49-40(37-22-16-10-17-23-37)34(5)43(29-35-18-12-8-13-19-35)50(46,47)41-32(3)27-31(2)28-33(41)4/h7-10,12-23,27-28,34,38-40,44H,1,11,24-26,29-30H2,2-5H3/t34-,38+,39+,40-/m0/s1
InChIKeyICYJLTRZIZBJNW-CRAYSMOQSA-N
XLogP8.18
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.92
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] 2-methoxyacetate
CID 11375369
[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2S,3R)-3-hydroxy-2-methoxy-5-phenylpent-4-ynoate
CID 11250609
N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 11166154
N-benzyl-N-[(1S,2R)-1-[(Z)-1-dicyclohexylboranyloxyprop-1-enoxy]-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 11828448
S-[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R,3S)-3-hydroxy-3-phenyl-2-phenylmethoxypropanethioate
CID 25179975
[(1R,2S)-2-[benzyl(methylsulfonylsulfonyl)amino]-1-phenylpropyl] 2-methoxyacetate
CID 101126541
ethyl (E,4S,5R)-5-hydroxy-4-methyl-7-phenylmethoxyhept-2-enoate
CID 101420262
[(1R,2S)-2-[benzyl-(2,4,6-trimethylphenoxy)sulfinylamino]-1-phenylpropyl] (2R,3R)-3-hydroxy-2,4-dimethylpentanoate
CID 134904413
dibenzyl 2-penta-3,4-dienylpropanedioate
CID 11002607
[(1R,2S)-2-[benzyl-(2,4,6-trimethylphenoxy)sulfinylamino]-1-phenylpropyl] (E,2R,3R)-3-hydroxy-2-methylhex-4-enoate
CID 134904503
[(2R,3S,4R,6R)-2,3-dihydroxy-6-methyl-4,8-bis(phenylmethoxy)octyl] 2,4,6-trimethylbenzenesulfonate
CID 101256988
N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 11049446

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]hepta-5,6-dienoate?
The IUPAC name of [(1R,2S)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]hepta-5,6-dienoate (CID 11285462) is [(1R,2S)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]hepta-5,6-dienoate.
What is the SMILES notation for [(1R,2S)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]hepta-5,6-dienoate?
The canonical SMILES for [(1R,2S)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]hepta-5,6-dienoate is C=C=CCC[C@@H](C(=O)O[C@H](c1ccccc1)[C@H](C)N(Cc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C)[C@H](O)CCOCc1ccccc1.
What is the InChIKey of [(1R,2S)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]hepta-5,6-dienoate?
The InChIKey is ICYJLTRZIZBJNW-CRAYSMOQSA-N. The full InChI is InChI=1S/C42H49NO6S/c1-6-7-11-24-38(39(44)25-26-48-30-36-20-14-9-15-21-36)42(45)49-40(37-22-16-10-17-23-37)34(5)43(29-35-18-12-8-13-19-35)50(46,47)41-32(3)27-31(2)28-33(41)4/h7-10,12-23,27-28,34,38-40,44H,1,11,24-26,29-30H2,2-5H3/t34-,38+,39+,40-/m0/s1.
What are the key properties of [(1R,2S)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]hepta-5,6-dienoate?
[(1R,2S)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]hepta-5,6-dienoate has a molecular weight of 695.92 g/mol, XLogP of 8.18, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]hepta-5,6-dienoate is sourced from PubChem (CID 11285462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).