(2R)-3-[2-(dimethylamino)-7-methyl-3H-benzimidazol-5-yl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoic acid

C28H34N6O5 — CID 68674980

About (2R)-3-[2-(dimethylamino)-7-methyl-3H-benzimidazol-5-yl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoic acid

(2R)-3-[2-(dimethylamino)-7-methyl-3H-benzimidazol-5-yl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoic acid (PubChem CID 68674980) has the molecular formula C28H34N6O5 and a molecular weight of 534.62 g/mol. Its IUPAC name is (2R)-3-[2-(dimethylamino)-7-methyl-3H-benzimidazol-5-yl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[2-(dimethylamino)-7-methyl-3H-benzimidazol-5-yl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoic acid
• PubChem CID: 68674980
• Molecular Formula: C28H34N6O5
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.26
• IUPAC Name: (2R)-3-[2-(dimethylamino)-7-methyl-3H-benzimidazol-5-yl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoic acid
• SMILES: Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)O)cc2[nH]c(N(C)C)nc12
• InChI: InChI=1S/C28H34N6O5/c1-17-14-18(15-22-24(17)31-26(29-22)32(2)3)16-23(25(35)36)39-28(38)33-11-9-20(10-12-33)34-13-8-19-6-4-5-7-21(19)30-27(34)37/h4-7,14-15,20,23H,8-13,16H2,1-3H3,(H,29,31)(H,30,37)(H,35,36)/t23-/m1/s1
• InChIKey: TXENLHUOFDFUFS-HSZRJFAPSA-N
• XLogP: 3.62
• TPSA: 131.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[2-(dimethylamino)-7-methyl-3H-benzimidazol-5-yl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoic acid?

The IUPAC name of (2R)-3-[2-(dimethylamino)-7-methyl-3H-benzimidazol-5-yl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoic acid (CID 68674980) is (2R)-3-[2-(dimethylamino)-7-methyl-3H-benzimidazol-5-yl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoic acid.

What is the SMILES notation for (2R)-3-[2-(dimethylamino)-7-methyl-3H-benzimidazol-5-yl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoic acid?

The canonical SMILES for (2R)-3-[2-(dimethylamino)-7-methyl-3H-benzimidazol-5-yl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoic acid is Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)O)cc2[nH]c(N(C)C)nc12.

What is the InChIKey of (2R)-3-[2-(dimethylamino)-7-methyl-3H-benzimidazol-5-yl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoic acid?

The InChIKey is TXENLHUOFDFUFS-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H34N6O5/c1-17-14-18(15-22-24(17)31-26(29-22)32(2)3)16-23(25(35)36)39-28(38)33-11-9-20(10-12-33)34-13-8-19-6-4-5-7-21(19)30-27(34)37/h4-7,14-15,20,23H,8-13,16H2,1-3H3,(H,29,31)(H,30,37)(H,35,36)/t23-/m1/s1.

What are the key properties of (2R)-3-[2-(dimethylamino)-7-methyl-3H-benzimidazol-5-yl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoic acid?

(2R)-3-[2-(dimethylamino)-7-methyl-3H-benzimidazol-5-yl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoic acid has a molecular weight of 534.62 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[2-(dimethylamino)-7-methyl-3H-benzimidazol-5-yl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoic acid is sourced from PubChem (CID 68674980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).