(2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[3-(dimethylamino)propyl]-5-phenylimidazol-2-yl]propanoic acid;3-piperidin-4-yl-1,4-dihydroquinazolin-2-one

C36H44Br2N8O3 — CID 69376611

About (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[3-(dimethylamino)propyl]-5-phenylimidazol-2-yl]propanoic acid;3-piperidin-4-yl-1,4-dihydroquinazolin-2-one

(2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[3-(dimethylamino)propyl]-5-phenylimidazol-2-yl]propanoic acid;3-piperidin-4-yl-1,4-dihydroquinazolin-2-one (PubChem CID 69376611) has the molecular formula C36H44Br2N8O3 and a molecular weight of 796.61 g/mol. Its IUPAC name is (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[3-(dimethylamino)propyl]-5-phenylimidazol-2-yl]propanoic acid;3-piperidin-4-yl-1,4-dihydroquinazolin-2-one.

Molecular Properties

• Compound Name: (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[3-(dimethylamino)propyl]-5-phenylimidazol-2-yl]propanoic acid;3-piperidin-4-yl-1,4-dihydroquinazolin-2-one
• PubChem CID: 69376611
• Molecular Formula: C36H44Br2N8O3
• Molecular Weight: 796.61 g/mol
• Exact Mass: 794.19
• IUPAC Name: (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[3-(dimethylamino)propyl]-5-phenylimidazol-2-yl]propanoic acid;3-piperidin-4-yl-1,4-dihydroquinazolin-2-one
• SMILES: CN(C)CCCn1c(-c2ccccc2)cnc1[C@](N)(Cc1cc(Br)c(N)c(Br)c1)C(=O)O.O=C1Nc2ccccc2CN1C1CCNCC1
• InChI: InChI=1S/C23H27Br2N5O2.C13H17N3O/c1-29(2)9-6-10-30-19(16-7-4-3-5-8-16)14-28-21(30)23(27,22(31)32)13-15-11-17(24)20(26)18(25)12-15;17-13-15-12-4-2-1-3-10(12)9-16(13)11-5-7-14-8-6-11/h3-5,7-8,11-12,14H,6,9-10,13,26-27H2,1-2H3,(H,31,32);1-4,11,14H,5-9H2,(H,15,17)/t23-;/m1./s1
• InChIKey: MRRHNBQODGLTHA-GNAFDRTKSA-N
• XLogP: 5.88
• TPSA: 154.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.61
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[3-(dimethylamino)propyl]-5-phenylimidazol-2-yl]propanoic acid;3-piperidin-4-yl-1,4-dihydroquinazolin-2-one?

The IUPAC name of (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[3-(dimethylamino)propyl]-5-phenylimidazol-2-yl]propanoic acid;3-piperidin-4-yl-1,4-dihydroquinazolin-2-one (CID 69376611) is (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[3-(dimethylamino)propyl]-5-phenylimidazol-2-yl]propanoic acid;3-piperidin-4-yl-1,4-dihydroquinazolin-2-one.

What is the SMILES notation for (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[3-(dimethylamino)propyl]-5-phenylimidazol-2-yl]propanoic acid;3-piperidin-4-yl-1,4-dihydroquinazolin-2-one?

The canonical SMILES for (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[3-(dimethylamino)propyl]-5-phenylimidazol-2-yl]propanoic acid;3-piperidin-4-yl-1,4-dihydroquinazolin-2-one is CN(C)CCCn1c(-c2ccccc2)cnc1[C@](N)(Cc1cc(Br)c(N)c(Br)c1)C(=O)O.O=C1Nc2ccccc2CN1C1CCNCC1.

What is the InChIKey of (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[3-(dimethylamino)propyl]-5-phenylimidazol-2-yl]propanoic acid;3-piperidin-4-yl-1,4-dihydroquinazolin-2-one?

The InChIKey is MRRHNBQODGLTHA-GNAFDRTKSA-N. The full InChI is InChI=1S/C23H27Br2N5O2.C13H17N3O/c1-29(2)9-6-10-30-19(16-7-4-3-5-8-16)14-28-21(30)23(27,22(31)32)13-15-11-17(24)20(26)18(25)12-15;17-13-15-12-4-2-1-3-10(12)9-16(13)11-5-7-14-8-6-11/h3-5,7-8,11-12,14H,6,9-10,13,26-27H2,1-2H3,(H,31,32);1-4,11,14H,5-9H2,(H,15,17)/t23-;/m1./s1.

What are the key properties of (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[3-(dimethylamino)propyl]-5-phenylimidazol-2-yl]propanoic acid;3-piperidin-4-yl-1,4-dihydroquinazolin-2-one?

(2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[3-(dimethylamino)propyl]-5-phenylimidazol-2-yl]propanoic acid;3-piperidin-4-yl-1,4-dihydroquinazolin-2-one has a molecular weight of 796.61 g/mol, XLogP of 5.88, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[3-(dimethylamino)propyl]-5-phenylimidazol-2-yl]propanoic acid;3-piperidin-4-yl-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 69376611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).