[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2S,3R)-3-hydroxy-2-methoxy-5-phenylpent-4-ynoate

C37H39NO6S — CID 11250609

IUPAC[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2S,3R)-3-hydroxy-2-methoxy-5-phenylpent-4-ynoate
SMILESCO[C@H](C(=O)O[C@@H](c1ccccc1)[C@@H](C)N(Cc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C)[C@H](O)C#Cc1ccccc1
InChIInChI=1S/C37H39NO6S/c1-26-23-27(2)36(28(3)24-26)45(41,42)38(25-31-17-11-7-12-18-31)29(4)34(32-19-13-8-14-20-32)44-37(40)35(43-5)33(39)22-21-30-15-9-6-10-16-30/h6-20,23-24,29,33-35,39H,25H2,1-5H3/t29-,33-,34-,35+/m1/s1
InChIKeyGCICHFVFWKMVPV-DSHBGMKMSA-N
MW625.79 g/mol
LogP5.90
Rot. Bonds11

About [(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2S,3R)-3-hydroxy-2-methoxy-5-phenylpent-4-ynoate

[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2S,3R)-3-hydroxy-2-methoxy-5-phenylpent-4-ynoate (PubChem CID 11250609) has the molecular formula C37H39NO6S and a molecular weight of 625.79 g/mol. Its IUPAC name is [(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2S,3R)-3-hydroxy-2-methoxy-5-phenylpent-4-ynoate.

Molecular Properties

Compound Name[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2S,3R)-3-hydroxy-2-methoxy-5-phenylpent-4-ynoate
PubChem CID11250609
Molecular FormulaC37H39NO6S
Molecular Weight625.79 g/mol
Exact Mass625.25
IUPAC Name[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2S,3R)-3-hydroxy-2-methoxy-5-phenylpent-4-ynoate
SMILESCO[C@H](C(=O)O[C@@H](c1ccccc1)[C@@H](C)N(Cc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C)[C@H](O)C#Cc1ccccc1
InChIInChI=1S/C37H39NO6S/c1-26-23-27(2)36(28(3)24-26)45(41,42)38(25-31-17-11-7-12-18-31)29(4)34(32-19-13-8-14-20-32)44-37(40)35(43-5)33(39)22-21-30-15-9-6-10-16-30/h6-20,23-24,29,33-35,39H,25H2,1-5H3/t29-,33-,34-,35+/m1/s1
InChIKeyGCICHFVFWKMVPV-DSHBGMKMSA-N
XLogP5.90
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.79
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] 2-methoxyacetate
CID 11375369
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
[(1R,2S)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]hepta-5,6-dienoate
CID 11285462
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
[(1R,2S)-2-[benzyl-(2,4,6-trimethylphenoxy)sulfinylamino]-1-phenylpropyl] (2R,3R)-3-hydroxy-2,4-dimethylpentanoate
CID 134904413
2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 43872151
[(1R,2S)-2-[benzyl-(2,4,6-trimethylphenoxy)sulfinylamino]-1-phenylpropyl] (E,2R,3R)-3-hydroxy-2-methylhex-4-enoate
CID 134904503
N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 11049446
methyl (2R,3S)-3-hydroxy-5-(4-methylphenyl)-2-phenylpent-4-ynoate
CID 134846051
N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-1,2,3,4,5,6,7,8-octahydroanthracene-9-sulfonamide
CID 10907097

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2S,3R)-3-hydroxy-2-methoxy-5-phenylpent-4-ynoate?
The IUPAC name of [(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2S,3R)-3-hydroxy-2-methoxy-5-phenylpent-4-ynoate (CID 11250609) is [(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2S,3R)-3-hydroxy-2-methoxy-5-phenylpent-4-ynoate.
What is the SMILES notation for [(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2S,3R)-3-hydroxy-2-methoxy-5-phenylpent-4-ynoate?
The canonical SMILES for [(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2S,3R)-3-hydroxy-2-methoxy-5-phenylpent-4-ynoate is CO[C@H](C(=O)O[C@@H](c1ccccc1)[C@@H](C)N(Cc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C)[C@H](O)C#Cc1ccccc1.
What is the InChIKey of [(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2S,3R)-3-hydroxy-2-methoxy-5-phenylpent-4-ynoate?
The InChIKey is GCICHFVFWKMVPV-DSHBGMKMSA-N. The full InChI is InChI=1S/C37H39NO6S/c1-26-23-27(2)36(28(3)24-26)45(41,42)38(25-31-17-11-7-12-18-31)29(4)34(32-19-13-8-14-20-32)44-37(40)35(43-5)33(39)22-21-30-15-9-6-10-16-30/h6-20,23-24,29,33-35,39H,25H2,1-5H3/t29-,33-,34-,35+/m1/s1.
What are the key properties of [(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2S,3R)-3-hydroxy-2-methoxy-5-phenylpent-4-ynoate?
[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2S,3R)-3-hydroxy-2-methoxy-5-phenylpent-4-ynoate has a molecular weight of 625.79 g/mol, XLogP of 5.90, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2S,3R)-3-hydroxy-2-methoxy-5-phenylpent-4-ynoate is sourced from PubChem (CID 11250609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).