5-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]pentanoic acid

C39H40N4O6S — CID 170323695

About 5-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]pentanoic acid

5-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]pentanoic acid (PubChem CID 170323695) has the molecular formula C39H40N4O6S and a molecular weight of 692.84 g/mol. Its IUPAC name is 5-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]pentanoic acid.

Molecular Properties

• Compound Name: 5-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]pentanoic acid
• PubChem CID: 170323695
• Molecular Formula: C39H40N4O6S
• Molecular Weight: 692.84 g/mol
• Exact Mass: 692.27
• IUPAC Name: 5-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]pentanoic acid
• SMILES: Cc1c(OCCCCC(=O)O)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C39H40N4O6S/c1-24-26(12-10-15-31(24)48-22-8-7-17-34(44)45)27-18-19-33(41-35(27)37(47)49-39(2,3)4)43-21-20-25-11-9-13-28(29(25)23-43)36(46)42-38-40-30-14-5-6-16-32(30)50-38/h5-6,9-16,18-19H,7-8,17,20-23H2,1-4H3,(H,44,45)(H,40,42,46)
• InChIKey: WEMQVJQZJHYECI-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 130.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.84
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]pentanoic acid?

The IUPAC name of 5-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]pentanoic acid (CID 170323695) is 5-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]pentanoic acid.

What is the SMILES notation for 5-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]pentanoic acid?

The canonical SMILES for 5-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]pentanoic acid is Cc1c(OCCCCC(=O)O)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C.

What is the InChIKey of 5-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]pentanoic acid?

The InChIKey is WEMQVJQZJHYECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N4O6S/c1-24-26(12-10-15-31(24)48-22-8-7-17-34(44)45)27-18-19-33(41-35(27)37(47)49-39(2,3)4)43-21-20-25-11-9-13-28(29(25)23-43)36(46)42-38-40-30-14-5-6-16-32(30)50-38/h5-6,9-16,18-19H,7-8,17,20-23H2,1-4H3,(H,44,45)(H,40,42,46).

What are the key properties of 5-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]pentanoic acid?

5-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]pentanoic acid has a molecular weight of 692.84 g/mol, XLogP of 8.07, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]pentanoic acid is sourced from PubChem (CID 170323695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).