(3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzyl-2-oxo-4H-quinazolin-1-yl)hexanoylamino]propanoic acid

C31H33N3O6 — CID 69040032

About (3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzyl-2-oxo-4H-quinazolin-1-yl)hexanoylamino]propanoic acid

(3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzyl-2-oxo-4H-quinazolin-1-yl)hexanoylamino]propanoic acid (PubChem CID 69040032) has the molecular formula C31H33N3O6 and a molecular weight of 543.62 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzyl-2-oxo-4H-quinazolin-1-yl)hexanoylamino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzyl-2-oxo-4H-quinazolin-1-yl)hexanoylamino]propanoic acid
• PubChem CID: 69040032
• Molecular Formula: C31H33N3O6
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.24
• IUPAC Name: (3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzyl-2-oxo-4H-quinazolin-1-yl)hexanoylamino]propanoic acid
• SMILES: CCCCC(C(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2)N1C(=O)N(Cc2ccccc2)Cc2ccccc21
• InChI: InChI=1S/C31H33N3O6/c1-2-3-12-26(30(37)32-24(17-29(35)36)22-14-15-27-28(16-22)40-20-39-27)34-25-13-8-7-11-23(25)19-33(31(34)38)18-21-9-5-4-6-10-21/h4-11,13-16,24,26H,2-3,12,17-20H2,1H3,(H,32,37)(H,35,36)/t24-,26?/m0/s1
• InChIKey: QILMCDPTAHFODZ-QSAPEBAKSA-N
• XLogP: 5.25
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzyl-2-oxo-4H-quinazolin-1-yl)hexanoylamino]propanoic acid?

The IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzyl-2-oxo-4H-quinazolin-1-yl)hexanoylamino]propanoic acid (CID 69040032) is (3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzyl-2-oxo-4H-quinazolin-1-yl)hexanoylamino]propanoic acid.

What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzyl-2-oxo-4H-quinazolin-1-yl)hexanoylamino]propanoic acid?

The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzyl-2-oxo-4H-quinazolin-1-yl)hexanoylamino]propanoic acid is CCCCC(C(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2)N1C(=O)N(Cc2ccccc2)Cc2ccccc21.

What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzyl-2-oxo-4H-quinazolin-1-yl)hexanoylamino]propanoic acid?

The InChIKey is QILMCDPTAHFODZ-QSAPEBAKSA-N. The full InChI is InChI=1S/C31H33N3O6/c1-2-3-12-26(30(37)32-24(17-29(35)36)22-14-15-27-28(16-22)40-20-39-27)34-25-13-8-7-11-23(25)19-33(31(34)38)18-21-9-5-4-6-10-21/h4-11,13-16,24,26H,2-3,12,17-20H2,1H3,(H,32,37)(H,35,36)/t24-,26?/m0/s1.

What are the key properties of (3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzyl-2-oxo-4H-quinazolin-1-yl)hexanoylamino]propanoic acid?

(3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzyl-2-oxo-4H-quinazolin-1-yl)hexanoylamino]propanoic acid has a molecular weight of 543.62 g/mol, XLogP of 5.25, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzyl-2-oxo-4H-quinazolin-1-yl)hexanoylamino]propanoic acid is sourced from PubChem (CID 69040032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).