methyl (2S)-2-[[3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-methylsulfamoyl]phenyl]sulfonyl-methylamino]-3-phenylpropanoate

C28H32N2O8S2 — CID 24762011

IUPACmethyl (2S)-2-[[3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-methylsulfamoyl]phenyl]sulfonyl-methylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N(C)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[C@@H](Cc2ccccc2)C(=O)OC)c1
InChIInChI=1S/C28H32N2O8S2/c1-29(25(27(31)37-3)18-21-12-7-5-8-13-21)39(33,34)23-16-11-17-24(20-23)40(35,36)30(2)26(28(32)38-4)19-22-14-9-6-10-15-22/h5-17,20,25-26H,18-19H2,1-4H3/t25-,26-/m0/s1
InChIKeyKNEHVVJUODQUAP-UIOOFZCWSA-N
MW588.70 g/mol
LogP2.50
Rot. Bonds12

About methyl (2S)-2-[[3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-methylsulfamoyl]phenyl]sulfonyl-methylamino]-3-phenylpropanoate

methyl (2S)-2-[[3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-methylsulfamoyl]phenyl]sulfonyl-methylamino]-3-phenylpropanoate (PubChem CID 24762011) has the molecular formula C28H32N2O8S2 and a molecular weight of 588.70 g/mol. Its IUPAC name is methyl (2S)-2-[[3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-methylsulfamoyl]phenyl]sulfonyl-methylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-methylsulfamoyl]phenyl]sulfonyl-methylamino]-3-phenylpropanoate
PubChem CID24762011
Molecular FormulaC28H32N2O8S2
Molecular Weight588.70 g/mol
Exact Mass588.16
IUPAC Namemethyl (2S)-2-[[3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-methylsulfamoyl]phenyl]sulfonyl-methylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N(C)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[C@@H](Cc2ccccc2)C(=O)OC)c1
InChIInChI=1S/C28H32N2O8S2/c1-29(25(27(31)37-3)18-21-12-7-5-8-13-21)39(33,34)23-16-11-17-24(20-23)40(35,36)30(2)26(28(32)38-4)19-22-14-9-6-10-15-22/h5-17,20,25-26H,18-19H2,1-4H3/t25-,26-/m0/s1
InChIKeyKNEHVVJUODQUAP-UIOOFZCWSA-N
XLogP2.50
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.70
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-methylsulfamoyl]phenyl]sulfonyl-methylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-methylsulfamoyl]phenyl]sulfonyl-methylamino]-3-phenylpropanoate (CID 24762011) is methyl (2S)-2-[[3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-methylsulfamoyl]phenyl]sulfonyl-methylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-methylsulfamoyl]phenyl]sulfonyl-methylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-methylsulfamoyl]phenyl]sulfonyl-methylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)N(C)S(=O)(=O)c1cccc(S(=O)(=O)N(C)[C@@H](Cc2ccccc2)C(=O)OC)c1.
What is the InChIKey of methyl (2S)-2-[[3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-methylsulfamoyl]phenyl]sulfonyl-methylamino]-3-phenylpropanoate?
The InChIKey is KNEHVVJUODQUAP-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H32N2O8S2/c1-29(25(27(31)37-3)18-21-12-7-5-8-13-21)39(33,34)23-16-11-17-24(20-23)40(35,36)30(2)26(28(32)38-4)19-22-14-9-6-10-15-22/h5-17,20,25-26H,18-19H2,1-4H3/t25-,26-/m0/s1.
What are the key properties of methyl (2S)-2-[[3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-methylsulfamoyl]phenyl]sulfonyl-methylamino]-3-phenylpropanoate?
methyl (2S)-2-[[3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-methylsulfamoyl]phenyl]sulfonyl-methylamino]-3-phenylpropanoate has a molecular weight of 588.70 g/mol, XLogP of 2.50, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-methylsulfamoyl]phenyl]sulfonyl-methylamino]-3-phenylpropanoate is sourced from PubChem (CID 24762011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).