3-[3-[2-chloro-5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]-4-fluorophenyl]propanoic acid

C30H36ClFN2O5S2 — CID 59162101

IUPAC3-[3-[2-chloro-5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]-4-fluorophenyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(-c2cc(CCC(=O)O)ccc2F)c(Cl)s1
InChIInChI=1S/C30H36ClFN2O5S2/c1-30(2,16-20-12-21-6-4-5-7-22(21)13-20)33-17-23(35)18-34(3)41(38,39)28-15-25(29(31)40-28)24-14-19(8-10-26(24)32)9-11-27(36)37/h4-8,10,14-15,20,23,33,35H,9,11-13,16-18H2,1-3H3,(H,36,37)/t23-/m1/s1
InChIKeyIGQLMLJNYBJHBK-HSZRJFAPSA-N
MW623.21 g/mol
LogP5.38
Rot. Bonds13

About 3-[3-[2-chloro-5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]-4-fluorophenyl]propanoic acid

3-[3-[2-chloro-5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]-4-fluorophenyl]propanoic acid (PubChem CID 59162101) has the molecular formula C30H36ClFN2O5S2 and a molecular weight of 623.21 g/mol. Its IUPAC name is 3-[3-[2-chloro-5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]-4-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-chloro-5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]-4-fluorophenyl]propanoic acid
PubChem CID59162101
Molecular FormulaC30H36ClFN2O5S2
Molecular Weight623.21 g/mol
Exact Mass622.17
IUPAC Name3-[3-[2-chloro-5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]-4-fluorophenyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(-c2cc(CCC(=O)O)ccc2F)c(Cl)s1
InChIInChI=1S/C30H36ClFN2O5S2/c1-30(2,16-20-12-21-6-4-5-7-22(21)13-20)33-17-23(35)18-34(3)41(38,39)28-15-25(29(31)40-28)24-14-19(8-10-26(24)32)9-11-27(36)37/h4-8,10,14-15,20,23,33,35H,9,11-13,16-18H2,1-3H3,(H,36,37)/t23-/m1/s1
InChIKeyIGQLMLJNYBJHBK-HSZRJFAPSA-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-[3-[2-chloro-5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]-4-fluorophenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-chloro-5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]-4-fluorophenyl]propanoic acid?
The IUPAC name of 3-[3-[2-chloro-5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]-4-fluorophenyl]propanoic acid (CID 59162101) is 3-[3-[2-chloro-5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]-4-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-chloro-5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]-4-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-chloro-5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]-4-fluorophenyl]propanoic acid is CN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(-c2cc(CCC(=O)O)ccc2F)c(Cl)s1.
What is the InChIKey of 3-[3-[2-chloro-5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]-4-fluorophenyl]propanoic acid?
The InChIKey is IGQLMLJNYBJHBK-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H36ClFN2O5S2/c1-30(2,16-20-12-21-6-4-5-7-22(21)13-20)33-17-23(35)18-34(3)41(38,39)28-15-25(29(31)40-28)24-14-19(8-10-26(24)32)9-11-27(36)37/h4-8,10,14-15,20,23,33,35H,9,11-13,16-18H2,1-3H3,(H,36,37)/t23-/m1/s1.
What are the key properties of 3-[3-[2-chloro-5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]-4-fluorophenyl]propanoic acid?
3-[3-[2-chloro-5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]-4-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-[3-[2-chloro-5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]thiophen-3-yl]-4-fluorophenyl]propanoic acid is sourced from PubChem (CID 59162101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).