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

C34H42Br2N8O3 — CID 69374524

About (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[2-(dimethylamino)ethyl]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-[2-(dimethylamino)ethyl]benzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 69374524) has the molecular formula C34H42Br2N8O3 and a molecular weight of 770.57 g/mol. Its IUPAC name is (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[2-(dimethylamino)ethyl]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-[2-(dimethylamino)ethyl]benzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one
• PubChem CID: 69374524
• Molecular Formula: C34H42Br2N8O3
• Molecular Weight: 770.57 g/mol
• Exact Mass: 768.17
• IUPAC Name: (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one
• SMILES: CN(C)CCn1c([C@](N)(Cc2cc(Br)c(N)c(Br)c2)C(=O)O)nc2ccccc21.O=C1Nc2ccccc2CCN1C1CCNCC1
• InChI: InChI=1S/C20H23Br2N5O2.C14H19N3O/c1-26(2)7-8-27-16-6-4-3-5-15(16)25-18(27)20(24,19(28)29)11-12-9-13(21)17(23)14(22)10-12;18-14-16-13-4-2-1-3-11(13)7-10-17(14)12-5-8-15-9-6-12/h3-6,9-10H,7-8,11,23-24H2,1-2H3,(H,28,29);1-4,12,15H,5-10H2,(H,16,18)/t20-;/m1./s1
• InChIKey: JWMNOQKMYSIIMW-VEIFNGETSA-N
• XLogP: 5.01
• TPSA: 154.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.57
LogP ≤ 5	5.01
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-[2-(dimethylamino)ethyl]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-[2-(dimethylamino)ethyl]benzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 69374524) is (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[2-(dimethylamino)ethyl]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-[2-(dimethylamino)ethyl]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-[2-(dimethylamino)ethyl]benzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one is CN(C)CCn1c([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-[2-(dimethylamino)ethyl]benzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The InChIKey is JWMNOQKMYSIIMW-VEIFNGETSA-N. The full InChI is InChI=1S/C20H23Br2N5O2.C14H19N3O/c1-26(2)7-8-27-16-6-4-3-5-15(16)25-18(27)20(24,19(28)29)11-12-9-13(21)17(23)14(22)10-12;18-14-16-13-4-2-1-3-11(13)7-10-17(14)12-5-8-15-9-6-12/h3-6,9-10H,7-8,11,23-24H2,1-2H3,(H,28,29);1-4,12,15H,5-10H2,(H,16,18)/t20-;/m1./s1.

What are the key properties of (2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[2-(dimethylamino)ethyl]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-[2-(dimethylamino)ethyl]benzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 770.57 g/mol, XLogP of 5.01, 8 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-[2-(dimethylamino)ethyl]benzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 69374524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).