(3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzoyl-2-oxo-1-pyridinyl)hexanoylamino]propanoic acid

C28H28N2O7 — CID 57000521

About (3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzoyl-2-oxo-1-pyridinyl)hexanoylamino]propanoic acid

(3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzoyl-2-oxo-1-pyridinyl)hexanoylamino]propanoic acid (PubChem CID 57000521) has the molecular formula C28H28N2O7 and a molecular weight of 504.54 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzoyl-2-oxo-1-pyridinyl)hexanoylamino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzoyl-2-oxo-1-pyridinyl)hexanoylamino]propanoic acid
• PubChem CID: 57000521
• Molecular Formula: C28H28N2O7
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.19
• IUPAC Name: (3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzoyl-2-oxo-1-pyridinyl)hexanoylamino]propanoic acid
• SMILES: CCCCC(C(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2)n1cccc(C(=O)c2ccccc2)c1=O
• InChI: InChI=1S/C28H28N2O7/c1-2-3-11-22(30-14-7-10-20(28(30)35)26(33)18-8-5-4-6-9-18)27(34)29-21(16-25(31)32)19-12-13-23-24(15-19)37-17-36-23/h4-10,12-15,21-22H,2-3,11,16-17H2,1H3,(H,29,34)(H,31,32)/t21-,22?/m0/s1
• InChIKey: RSGNFXQRRUJRQL-HMTLIYDFSA-N
• XLogP: 3.87
• TPSA: 123.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzoyl-2-oxo-1-pyridinyl)hexanoylamino]propanoic acid (CID 57000521) is (3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzoyl-2-oxo-1-pyridinyl)hexanoylamino]propanoic acid.

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

The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzoyl-2-oxo-1-pyridinyl)hexanoylamino]propanoic acid is CCCCC(C(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2)n1cccc(C(=O)c2ccccc2)c1=O.

What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzoyl-2-oxo-1-pyridinyl)hexanoylamino]propanoic acid?

The InChIKey is RSGNFXQRRUJRQL-HMTLIYDFSA-N. The full InChI is InChI=1S/C28H28N2O7/c1-2-3-11-22(30-14-7-10-20(28(30)35)26(33)18-8-5-4-6-9-18)27(34)29-21(16-25(31)32)19-12-13-23-24(15-19)37-17-36-23/h4-10,12-15,21-22H,2-3,11,16-17H2,1H3,(H,29,34)(H,31,32)/t21-,22?/m0/s1.

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

(3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzoyl-2-oxo-1-pyridinyl)hexanoylamino]propanoic acid has a molecular weight of 504.54 g/mol, XLogP of 3.87, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzoyl-2-oxo-1-pyridinyl)hexanoylamino]propanoic acid is sourced from PubChem (CID 57000521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).