(2S)-2-[benzyl-[benzyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropan-1-ol

C32H36N2O4S — CID 42628453

IUPAC(2S)-2-[benzyl-[benzyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropan-1-ol
SMILESO=S(=O)(N(Cc1ccccc1)[C@H](CO)Cc1ccccc1)N(Cc1ccccc1)[C@H](CO)Cc1ccccc1
InChIInChI=1S/C32H36N2O4S/c35-25-31(21-27-13-5-1-6-14-27)33(23-29-17-9-3-10-18-29)39(37,38)34(24-30-19-11-4-12-20-30)32(26-36)22-28-15-7-2-8-16-28/h1-20,31-32,35-36H,21-26H2/t31-,32-/m0/s1
InChIKeyLRHAXZCNARSWFB-ACHIHNKUSA-N
MW544.72 g/mol
LogP4.44
Rot. Bonds14

About (2S)-2-[benzyl-[benzyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropan-1-ol

(2S)-2-[benzyl-[benzyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropan-1-ol (PubChem CID 42628453) has the molecular formula C32H36N2O4S and a molecular weight of 544.72 g/mol. Its IUPAC name is (2S)-2-[benzyl-[benzyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name(2S)-2-[benzyl-[benzyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropan-1-ol
PubChem CID42628453
Molecular FormulaC32H36N2O4S
Molecular Weight544.72 g/mol
Exact Mass544.24
IUPAC Name(2S)-2-[benzyl-[benzyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropan-1-ol
SMILESO=S(=O)(N(Cc1ccccc1)[C@H](CO)Cc1ccccc1)N(Cc1ccccc1)[C@H](CO)Cc1ccccc1
InChIInChI=1S/C32H36N2O4S/c35-25-31(21-27-13-5-1-6-14-27)33(23-29-17-9-3-10-18-29)39(37,38)34(24-30-19-11-4-12-20-30)32(26-36)22-28-15-7-2-8-16-28/h1-20,31-32,35-36H,21-26H2/t31-,32-/m0/s1
InChIKeyLRHAXZCNARSWFB-ACHIHNKUSA-N
XLogP4.44
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.72
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[benzyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropan-1-ol?
The IUPAC name of (2S)-2-[benzyl-[benzyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropan-1-ol (CID 42628453) is (2S)-2-[benzyl-[benzyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropan-1-ol.
What is the SMILES notation for (2S)-2-[benzyl-[benzyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropan-1-ol?
The canonical SMILES for (2S)-2-[benzyl-[benzyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropan-1-ol is O=S(=O)(N(Cc1ccccc1)[C@H](CO)Cc1ccccc1)N(Cc1ccccc1)[C@H](CO)Cc1ccccc1.
What is the InChIKey of (2S)-2-[benzyl-[benzyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropan-1-ol?
The InChIKey is LRHAXZCNARSWFB-ACHIHNKUSA-N. The full InChI is InChI=1S/C32H36N2O4S/c35-25-31(21-27-13-5-1-6-14-27)33(23-29-17-9-3-10-18-29)39(37,38)34(24-30-19-11-4-12-20-30)32(26-36)22-28-15-7-2-8-16-28/h1-20,31-32,35-36H,21-26H2/t31-,32-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[benzyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropan-1-ol?
(2S)-2-[benzyl-[benzyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropan-1-ol has a molecular weight of 544.72 g/mol, XLogP of 4.44, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[benzyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropan-1-ol is sourced from PubChem (CID 42628453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).