methyl (2R)-2-[benzyl-[benzyl-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropanoate

C34H36N2O6S — CID 42628447

IUPACmethyl (2R)-2-[benzyl-[benzyl-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)S(=O)(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C34H36N2O6S/c1-41-33(37)31(23-27-15-7-3-8-16-27)35(25-29-19-11-5-12-20-29)43(39,40)36(26-30-21-13-6-14-22-30)32(34(38)42-2)24-28-17-9-4-10-18-28/h3-22,31-32H,23-26H2,1-2H3/t31-,32-/m1/s1
InChIKeyJEUQZHDINJHETL-ROJLCIKYSA-N
MW600.74 g/mol
LogP4.80
Rot. Bonds14

About methyl (2R)-2-[benzyl-[benzyl-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropanoate

methyl (2R)-2-[benzyl-[benzyl-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropanoate (PubChem CID 42628447) has the molecular formula C34H36N2O6S and a molecular weight of 600.74 g/mol. Its IUPAC name is methyl (2R)-2-[benzyl-[benzyl-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[benzyl-[benzyl-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropanoate
PubChem CID42628447
Molecular FormulaC34H36N2O6S
Molecular Weight600.74 g/mol
Exact Mass600.23
IUPAC Namemethyl (2R)-2-[benzyl-[benzyl-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)S(=O)(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C34H36N2O6S/c1-41-33(37)31(23-27-15-7-3-8-16-27)35(25-29-19-11-5-12-20-29)43(39,40)36(26-30-21-13-6-14-22-30)32(34(38)42-2)24-28-17-9-4-10-18-28/h3-22,31-32H,23-26H2,1-2H3/t31-,32-/m1/s1
InChIKeyJEUQZHDINJHETL-ROJLCIKYSA-N
XLogP4.80
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.74
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[benzyl-[benzyl-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-[benzyl-[benzyl-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropanoate (CID 42628447) is methyl (2R)-2-[benzyl-[benzyl-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-[benzyl-[benzyl-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-[benzyl-[benzyl-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropanoate is COC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)S(=O)(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[benzyl-[benzyl-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropanoate?
The InChIKey is JEUQZHDINJHETL-ROJLCIKYSA-N. The full InChI is InChI=1S/C34H36N2O6S/c1-41-33(37)31(23-27-15-7-3-8-16-27)35(25-29-19-11-5-12-20-29)43(39,40)36(26-30-21-13-6-14-22-30)32(34(38)42-2)24-28-17-9-4-10-18-28/h3-22,31-32H,23-26H2,1-2H3/t31-,32-/m1/s1.
What are the key properties of methyl (2R)-2-[benzyl-[benzyl-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropanoate?
methyl (2R)-2-[benzyl-[benzyl-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropanoate has a molecular weight of 600.74 g/mol, XLogP of 4.80, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[benzyl-[benzyl-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 42628447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).