(2S)-3-[4-(1-benzyl-2,4-dioxoquinazolin-3-yl)phenyl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid

C30H22Cl2N4O5 — CID 10303902

About (2S)-3-[4-(1-benzyl-2,4-dioxoquinazolin-3-yl)phenyl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid

(2S)-3-[4-(1-benzyl-2,4-dioxoquinazolin-3-yl)phenyl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid (PubChem CID 10303902) has the molecular formula C30H22Cl2N4O5 and a molecular weight of 589.44 g/mol. Its IUPAC name is (2S)-3-[4-(1-benzyl-2,4-dioxoquinazolin-3-yl)phenyl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-(1-benzyl-2,4-dioxoquinazolin-3-yl)phenyl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid
• PubChem CID: 10303902
• Molecular Formula: C30H22Cl2N4O5
• Molecular Weight: 589.44 g/mol
• Exact Mass: 588.10
• IUPAC Name: (2S)-3-[4-(1-benzyl-2,4-dioxoquinazolin-3-yl)phenyl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid
• SMILES: O=C(N[C@@H](Cc1ccc(-n2c(=O)c3ccccc3n(Cc3ccccc3)c2=O)cc1)C(=O)O)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C30H22Cl2N4O5/c31-22-15-33-16-23(32)26(22)27(37)34-24(29(39)40)14-18-10-12-20(13-11-18)36-28(38)21-8-4-5-9-25(21)35(30(36)41)17-19-6-2-1-3-7-19/h1-13,15-16,24H,14,17H2,(H,34,37)(H,39,40)/t24-/m0/s1
• InChIKey: CQGFWBRMLDQVBR-DEOSSOPVSA-N
• XLogP: 4.33
• TPSA: 123.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.44
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(1-benzyl-2,4-dioxoquinazolin-3-yl)phenyl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid?

The IUPAC name of (2S)-3-[4-(1-benzyl-2,4-dioxoquinazolin-3-yl)phenyl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid (CID 10303902) is (2S)-3-[4-(1-benzyl-2,4-dioxoquinazolin-3-yl)phenyl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-(1-benzyl-2,4-dioxoquinazolin-3-yl)phenyl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid?

The canonical SMILES for (2S)-3-[4-(1-benzyl-2,4-dioxoquinazolin-3-yl)phenyl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid is O=C(N[C@@H](Cc1ccc(-n2c(=O)c3ccccc3n(Cc3ccccc3)c2=O)cc1)C(=O)O)c1c(Cl)cncc1Cl.

What is the InChIKey of (2S)-3-[4-(1-benzyl-2,4-dioxoquinazolin-3-yl)phenyl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid?

The InChIKey is CQGFWBRMLDQVBR-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H22Cl2N4O5/c31-22-15-33-16-23(32)26(22)27(37)34-24(29(39)40)14-18-10-12-20(13-11-18)36-28(38)21-8-4-5-9-25(21)35(30(36)41)17-19-6-2-1-3-7-19/h1-13,15-16,24H,14,17H2,(H,34,37)(H,39,40)/t24-/m0/s1.

What are the key properties of (2S)-3-[4-(1-benzyl-2,4-dioxoquinazolin-3-yl)phenyl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid?

(2S)-3-[4-(1-benzyl-2,4-dioxoquinazolin-3-yl)phenyl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid has a molecular weight of 589.44 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-(1-benzyl-2,4-dioxoquinazolin-3-yl)phenyl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 10303902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).