3-[[2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzoyl]sulfamoyl]propanoic acid

C31H37N3O7S — CID 11699932

IUPAC3-[[2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzoyl]sulfamoyl]propanoic acid
SMILESO=C(O)CCS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1OC1CCCCC1
InChIInChI=1S/C31H37N3O7S/c35-28(25-5-4-16-32-20-25)21-33-17-14-22-8-10-23(11-9-22)24-12-13-27(29(19-24)41-26-6-2-1-3-7-26)31(38)34-42(39,40)18-15-30(36)37/h4-5,8-13,16,19-20,26,28,33,35H,1-3,6-7,14-15,17-18,21H2,(H,34,38)(H,36,37)/t28-/m0/s1
InChIKeyWHWNBPTXOVHBBD-NDEPHWFRSA-N
MW595.72 g/mol
LogP3.86
Rot. Bonds14

About 3-[[2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzoyl]sulfamoyl]propanoic acid

3-[[2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzoyl]sulfamoyl]propanoic acid (PubChem CID 11699932) has the molecular formula C31H37N3O7S and a molecular weight of 595.72 g/mol. Its IUPAC name is 3-[[2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzoyl]sulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[[2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzoyl]sulfamoyl]propanoic acid
PubChem CID11699932
Molecular FormulaC31H37N3O7S
Molecular Weight595.72 g/mol
Exact Mass595.24
IUPAC Name3-[[2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzoyl]sulfamoyl]propanoic acid
SMILESO=C(O)CCS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1OC1CCCCC1
InChIInChI=1S/C31H37N3O7S/c35-28(25-5-4-16-32-20-25)21-33-17-14-22-8-10-23(11-9-22)24-12-13-27(29(19-24)41-26-6-2-1-3-7-26)31(38)34-42(39,40)18-15-30(36)37/h4-5,8-13,16,19-20,26,28,33,35H,1-3,6-7,14-15,17-18,21H2,(H,34,38)(H,36,37)/t28-/m0/s1
InChIKeyWHWNBPTXOVHBBD-NDEPHWFRSA-N
XLogP3.86
TPSA154.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.72
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzoyl]sulfamoyl]propanoic acid?
The IUPAC name of 3-[[2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzoyl]sulfamoyl]propanoic acid (CID 11699932) is 3-[[2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzoyl]sulfamoyl]propanoic acid.
What is the SMILES notation for 3-[[2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzoyl]sulfamoyl]propanoic acid?
The canonical SMILES for 3-[[2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzoyl]sulfamoyl]propanoic acid is O=C(O)CCS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1OC1CCCCC1.
What is the InChIKey of 3-[[2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzoyl]sulfamoyl]propanoic acid?
The InChIKey is WHWNBPTXOVHBBD-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H37N3O7S/c35-28(25-5-4-16-32-20-25)21-33-17-14-22-8-10-23(11-9-22)24-12-13-27(29(19-24)41-26-6-2-1-3-7-26)31(38)34-42(39,40)18-15-30(36)37/h4-5,8-13,16,19-20,26,28,33,35H,1-3,6-7,14-15,17-18,21H2,(H,34,38)(H,36,37)/t28-/m0/s1.
What are the key properties of 3-[[2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzoyl]sulfamoyl]propanoic acid?
3-[[2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzoyl]sulfamoyl]propanoic acid has a molecular weight of 595.72 g/mol, XLogP of 3.86, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzoyl]sulfamoyl]propanoic acid is sourced from PubChem (CID 11699932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).