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

C30H37N3O5S — CID 59162683

IUPAC2-[3-[5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-pyridinyl]phenyl]acetic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cncc(-c2cccc(CC(=O)O)c2)c1
InChIInChI=1S/C30H37N3O5S/c1-30(2,16-22-12-23-8-4-5-9-24(23)13-22)32-18-27(34)20-33(3)39(37,38)28-15-26(17-31-19-28)25-10-6-7-21(11-25)14-29(35)36/h4-11,15,17,19,22,27,32,34H,12-14,16,18,20H2,1-3H3,(H,35,36)/t27-/m1/s1
InChIKeyMSRNHLUIGAPNOZ-HHHXNRCGSA-N
MW551.71 g/mol
LogP3.53
Rot. Bonds12

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

2-[3-[5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-pyridinyl]phenyl]acetic acid (PubChem CID 59162683) has the molecular formula C30H37N3O5S and a molecular weight of 551.71 g/mol. Its IUPAC name is 2-[3-[5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-pyridinyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-pyridinyl]phenyl]acetic acid
PubChem CID59162683
Molecular FormulaC30H37N3O5S
Molecular Weight551.71 g/mol
Exact Mass551.25
IUPAC Name2-[3-[5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-pyridinyl]phenyl]acetic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cncc(-c2cccc(CC(=O)O)c2)c1
InChIInChI=1S/C30H37N3O5S/c1-30(2,16-22-12-23-8-4-5-9-24(23)13-22)32-18-27(34)20-33(3)39(37,38)28-15-26(17-31-19-28)25-10-6-7-21(11-25)14-29(35)36/h4-11,15,17,19,22,27,32,34H,12-14,16,18,20H2,1-3H3,(H,35,36)/t27-/m1/s1
InChIKeyMSRNHLUIGAPNOZ-HHHXNRCGSA-N
XLogP3.53
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.71
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-pyridinyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-pyridinyl]phenyl]acetic acid (CID 59162683) is 2-[3-[5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-pyridinyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-pyridinyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-pyridinyl]phenyl]acetic acid is CN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cncc(-c2cccc(CC(=O)O)c2)c1.
What is the InChIKey of 2-[3-[5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-pyridinyl]phenyl]acetic acid?
The InChIKey is MSRNHLUIGAPNOZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H37N3O5S/c1-30(2,16-22-12-23-8-4-5-9-24(23)13-22)32-18-27(34)20-33(3)39(37,38)28-15-26(17-31-19-28)25-10-6-7-21(11-25)14-29(35)36/h4-11,15,17,19,22,27,32,34H,12-14,16,18,20H2,1-3H3,(H,35,36)/t27-/m1/s1.
What are the key properties of 2-[3-[5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-pyridinyl]phenyl]acetic acid?
2-[3-[5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-pyridinyl]phenyl]acetic acid has a molecular weight of 551.71 g/mol, XLogP of 3.53, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-pyridinyl]phenyl]acetic acid is sourced from PubChem (CID 59162683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).