5-[2-[2-[3-cyclopropyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]pentanoic acid

C32H37N5O4 — CID 146509162

About 5-[2-[2-[3-cyclopropyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]pentanoic acid

5-[2-[2-[3-cyclopropyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]pentanoic acid (PubChem CID 146509162) has the molecular formula C32H37N5O4 and a molecular weight of 555.68 g/mol. Its IUPAC name is 5-[2-[2-[3-cyclopropyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[2-[2-[3-cyclopropyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]pentanoic acid
• PubChem CID: 146509162
• Molecular Formula: C32H37N5O4
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.28
• IUPAC Name: 5-[2-[2-[3-cyclopropyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]pentanoic acid
• SMILES: CNC(=O)c1ccc2c(C3CC3)cn(C(C)C(=O)Nc3cc(Cn4cc(C)cn4)ccc3CCCCC(=O)O)c2c1
• InChI: InChI=1S/C32H37N5O4/c1-20-16-34-36(17-20)18-22-8-9-24(6-4-5-7-30(38)39)28(14-22)35-31(40)21(2)37-19-27(23-10-11-23)26-13-12-25(15-29(26)37)32(41)33-3/h8-9,12-17,19,21,23H,4-7,10-11,18H2,1-3H3,(H,33,41)(H,35,40)(H,38,39)
• InChIKey: UQTGNJBTGXBWPI-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 118.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[3-cyclopropyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]pentanoic acid?

The IUPAC name of 5-[2-[2-[3-cyclopropyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]pentanoic acid (CID 146509162) is 5-[2-[2-[3-cyclopropyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]pentanoic acid.

What is the SMILES notation for 5-[2-[2-[3-cyclopropyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]pentanoic acid?

The canonical SMILES for 5-[2-[2-[3-cyclopropyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]pentanoic acid is CNC(=O)c1ccc2c(C3CC3)cn(C(C)C(=O)Nc3cc(Cn4cc(C)cn4)ccc3CCCCC(=O)O)c2c1.

What is the InChIKey of 5-[2-[2-[3-cyclopropyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]pentanoic acid?

The InChIKey is UQTGNJBTGXBWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O4/c1-20-16-34-36(17-20)18-22-8-9-24(6-4-5-7-30(38)39)28(14-22)35-31(40)21(2)37-19-27(23-10-11-23)26-13-12-25(15-29(26)37)32(41)33-3/h8-9,12-17,19,21,23H,4-7,10-11,18H2,1-3H3,(H,33,41)(H,35,40)(H,38,39).

What are the key properties of 5-[2-[2-[3-cyclopropyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]pentanoic acid?

5-[2-[2-[3-cyclopropyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]pentanoic acid has a molecular weight of 555.68 g/mol, XLogP of 5.43, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[3-cyclopropyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]pentanoic acid is sourced from PubChem (CID 146509162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).