(2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one

C35H44Br2N8O3 — CID 69375044

About (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one

(2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 69375044) has the molecular formula C35H44Br2N8O3 and a molecular weight of 784.60 g/mol. Its IUPAC name is (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

• Compound Name: (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one
• PubChem CID: 69375044
• Molecular Formula: C35H44Br2N8O3
• Molecular Weight: 784.60 g/mol
• Exact Mass: 782.19
• IUPAC Name: (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one
• SMILES: CN(C)CCCn1c([C@](N)(Cc2cc(Br)c(N)c(Br)c2)C(=O)O)nc2ccccc21.O=C1Nc2ccccc2CCN1C1CCNCC1
• InChI: InChI=1S/C21H25Br2N5O2.C14H19N3O/c1-27(2)8-5-9-28-17-7-4-3-6-16(17)26-19(28)21(25,20(29)30)12-13-10-14(22)18(24)15(23)11-13;18-14-16-13-4-2-1-3-11(13)7-10-17(14)12-5-8-15-9-6-12/h3-4,6-7,10-11H,5,8-9,12,24-25H2,1-2H3,(H,29,30);1-4,12,15H,5-10H2,(H,16,18)/t21-;/m1./s1
• InChIKey: LWJHSDFPPSZSAL-ZMBIFBSDSA-N
• XLogP: 5.41
• TPSA: 154.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.60
LogP ≤ 5	5.41
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]benzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The IUPAC name of (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 69375044) is (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

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

The canonical SMILES for (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one is CN(C)CCCn1c([C@](N)(Cc2cc(Br)c(N)c(Br)c2)C(=O)O)nc2ccccc21.O=C1Nc2ccccc2CCN1C1CCNCC1.

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

The InChIKey is LWJHSDFPPSZSAL-ZMBIFBSDSA-N. The full InChI is InChI=1S/C21H25Br2N5O2.C14H19N3O/c1-27(2)8-5-9-28-17-7-4-3-6-16(17)26-19(28)21(25,20(29)30)12-13-10-14(22)18(24)15(23)11-13;18-14-16-13-4-2-1-3-11(13)7-10-17(14)12-5-8-15-9-6-12/h3-4,6-7,10-11H,5,8-9,12,24-25H2,1-2H3,(H,29,30);1-4,12,15H,5-10H2,(H,16,18)/t21-;/m1./s1.

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

(2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 784.60 g/mol, XLogP of 5.41, 9 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]benzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 69375044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).