3-[6-[3,5-dichloro-4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid

C31H37Cl2N3O5S — CID 59162588

IUPAC3-[6-[3,5-dichloro-4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1c(Cl)cc(-c2cccc(CCC(=O)O)n2)cc1Cl
InChIInChI=1S/C31H37Cl2N3O5S/c1-31(2,17-20-13-21-7-4-5-8-22(21)14-20)34-18-25(37)19-36(3)42(40,41)30-26(32)15-23(16-27(30)33)28-10-6-9-24(35-28)11-12-29(38)39/h4-10,15-16,20,25,34,37H,11-14,17-19H2,1-3H3,(H,38,39)/t25-/m1/s1
InChIKeyLBJQKIYKTUMQOB-RUZDIDTESA-N
MW634.63 g/mol
LogP5.23
Rot. Bonds13

About 3-[6-[3,5-dichloro-4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid

3-[6-[3,5-dichloro-4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid (PubChem CID 59162588) has the molecular formula C31H37Cl2N3O5S and a molecular weight of 634.63 g/mol. Its IUPAC name is 3-[6-[3,5-dichloro-4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[6-[3,5-dichloro-4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid
PubChem CID59162588
Molecular FormulaC31H37Cl2N3O5S
Molecular Weight634.63 g/mol
Exact Mass633.18
IUPAC Name3-[6-[3,5-dichloro-4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1c(Cl)cc(-c2cccc(CCC(=O)O)n2)cc1Cl
InChIInChI=1S/C31H37Cl2N3O5S/c1-31(2,17-20-13-21-7-4-5-8-22(21)14-20)34-18-25(37)19-36(3)42(40,41)30-26(32)15-23(16-27(30)33)28-10-6-9-24(35-28)11-12-29(38)39/h4-10,15-16,20,25,34,37H,11-14,17-19H2,1-3H3,(H,38,39)/t25-/m1/s1
InChIKeyLBJQKIYKTUMQOB-RUZDIDTESA-N
XLogP5.23
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.63
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[6-[3,5-dichloro-4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[3,5-dichloro-4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid?
The IUPAC name of 3-[6-[3,5-dichloro-4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid (CID 59162588) is 3-[6-[3,5-dichloro-4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[6-[3,5-dichloro-4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid?
The canonical SMILES for 3-[6-[3,5-dichloro-4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid is CN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1c(Cl)cc(-c2cccc(CCC(=O)O)n2)cc1Cl.
What is the InChIKey of 3-[6-[3,5-dichloro-4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid?
The InChIKey is LBJQKIYKTUMQOB-RUZDIDTESA-N. The full InChI is InChI=1S/C31H37Cl2N3O5S/c1-31(2,17-20-13-21-7-4-5-8-22(21)14-20)34-18-25(37)19-36(3)42(40,41)30-26(32)15-23(16-27(30)33)28-10-6-9-24(35-28)11-12-29(38)39/h4-10,15-16,20,25,34,37H,11-14,17-19H2,1-3H3,(H,38,39)/t25-/m1/s1.
What are the key properties of 3-[6-[3,5-dichloro-4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid?
3-[6-[3,5-dichloro-4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid has a molecular weight of 634.63 g/mol, XLogP of 5.23, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3,5-dichloro-4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 59162588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).