3-[5-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid

C32H38F3N3O3S — CID 143905476

About 3-[5-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid

3-[5-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid (PubChem CID 143905476) has the molecular formula C32H38F3N3O3S and a molecular weight of 601.74 g/mol. Its IUPAC name is 3-[5-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid
• PubChem CID: 143905476
• Molecular Formula: C32H38F3N3O3S
• Molecular Weight: 601.74 g/mol
• Exact Mass: 601.26
• IUPAC Name: 3-[5-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid
• SMILES: CN(CC(O)CNC(C)(C)CC1Cc2ccccc2C1)Sc1cc(-c2ccc(CCC(=O)O)nc2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C32H38F3N3O3S/c1-31(2,17-21-12-22-6-4-5-7-23(22)13-21)37-19-28(39)20-38(3)42-29-15-25(14-26(16-29)32(33,34)35)24-8-9-27(36-18-24)10-11-30(40)41/h4-9,14-16,18,21,28,37,39H,10-13,17,19-20H2,1-3H3,(H,40,41)
• InChIKey: QEBGKILVYUMVFI-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 85.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.74
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid?

The IUPAC name of 3-[5-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid (CID 143905476) is 3-[5-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid.

What is the SMILES notation for 3-[5-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid?

The canonical SMILES for 3-[5-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid is CN(CC(O)CNC(C)(C)CC1Cc2ccccc2C1)Sc1cc(-c2ccc(CCC(=O)O)nc2)cc(C(F)(F)F)c1.

What is the InChIKey of 3-[5-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid?

The InChIKey is QEBGKILVYUMVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N3O3S/c1-31(2,17-21-12-22-6-4-5-7-23(22)13-21)37-19-28(39)20-38(3)42-29-15-25(14-26(16-29)32(33,34)35)24-8-9-27(36-18-24)10-11-30(40)41/h4-9,14-16,18,21,28,37,39H,10-13,17,19-20H2,1-3H3,(H,40,41).

What are the key properties of 3-[5-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid?

3-[5-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid has a molecular weight of 601.74 g/mol, XLogP of 6.26, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 143905476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).