3-[2-[2-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]-5-fluorophenyl]propanoic acid

C30H36ClFN2O5S2 — CID 67439895

IUPAC3-[2-[2-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]-5-fluorophenyl]propanoic acid
SMILESCN(CC(O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(-c2ccc(F)cc2CCC(=O)O)c(Cl)s1
InChIInChI=1S/C30H36ClFN2O5S2/c1-30(2,16-19-12-20-6-4-5-7-21(20)13-19)33-17-24(35)18-34(3)41(38,39)28-15-26(29(31)40-28)25-10-9-23(32)14-22(25)8-11-27(36)37/h4-7,9-10,14-15,19,24,33,35H,8,11-13,16-18H2,1-3H3,(H,36,37)
InChIKeyPMYANWNVZAJECH-UHFFFAOYSA-N
MW623.21 g/mol
LogP5.38
Rot. Bonds13

About 3-[2-[2-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]-5-fluorophenyl]propanoic acid

3-[2-[2-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]-5-fluorophenyl]propanoic acid (PubChem CID 67439895) has the molecular formula C30H36ClFN2O5S2 and a molecular weight of 623.21 g/mol. Its IUPAC name is 3-[2-[2-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]-5-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]-5-fluorophenyl]propanoic acid
PubChem CID67439895
Molecular FormulaC30H36ClFN2O5S2
Molecular Weight623.21 g/mol
Exact Mass622.17
IUPAC Name3-[2-[2-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]-5-fluorophenyl]propanoic acid
SMILESCN(CC(O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(-c2ccc(F)cc2CCC(=O)O)c(Cl)s1
InChIInChI=1S/C30H36ClFN2O5S2/c1-30(2,16-19-12-20-6-4-5-7-21(20)13-19)33-17-24(35)18-34(3)41(38,39)28-15-26(29(31)40-28)25-10-9-23(32)14-22(25)8-11-27(36)37/h4-7,9-10,14-15,19,24,33,35H,8,11-13,16-18H2,1-3H3,(H,36,37)
InChIKeyPMYANWNVZAJECH-UHFFFAOYSA-N
XLogP5.38
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.21
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[2-[2-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]-5-fluorophenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]-5-fluorophenyl]propanoic acid?
The IUPAC name of 3-[2-[2-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]-5-fluorophenyl]propanoic acid (CID 67439895) is 3-[2-[2-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]-5-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[2-[2-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]-5-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[2-[2-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]-5-fluorophenyl]propanoic acid is CN(CC(O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(-c2ccc(F)cc2CCC(=O)O)c(Cl)s1.
What is the InChIKey of 3-[2-[2-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]-5-fluorophenyl]propanoic acid?
The InChIKey is PMYANWNVZAJECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClFN2O5S2/c1-30(2,16-19-12-20-6-4-5-7-21(20)13-19)33-17-24(35)18-34(3)41(38,39)28-15-26(29(31)40-28)25-10-9-23(32)14-22(25)8-11-27(36)37/h4-7,9-10,14-15,19,24,33,35H,8,11-13,16-18H2,1-3H3,(H,36,37).
What are the key properties of 3-[2-[2-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]-5-fluorophenyl]propanoic acid?
3-[2-[2-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]-5-fluorophenyl]propanoic acid has a molecular weight of 623.21 g/mol, XLogP of 5.38, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]-5-fluorophenyl]propanoic acid is sourced from PubChem (CID 67439895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).