methyl 2-[(2R)-7-[1H-benzimidazol-2-ylmethyl(heptyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate

C29H37N5O4 — CID 59054809

About methyl 2-[(2R)-7-[1H-benzimidazol-2-ylmethyl(heptyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate

methyl 2-[(2R)-7-[1H-benzimidazol-2-ylmethyl(heptyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate (PubChem CID 59054809) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is methyl 2-[(2R)-7-[1H-benzimidazol-2-ylmethyl(heptyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2R)-7-[1H-benzimidazol-2-ylmethyl(heptyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
• PubChem CID: 59054809
• Molecular Formula: C29H37N5O4
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.28
• IUPAC Name: methyl 2-[(2R)-7-[1H-benzimidazol-2-ylmethyl(heptyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
• SMILES: CCCCCCCN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@@H](CC(=O)OC)N2
• InChI: InChI=1S/C29H37N5O4/c1-4-5-6-7-10-15-34(19-26-31-23-11-8-9-12-24(23)32-26)28(36)20-13-14-22-21(16-20)18-33(2)29(37)25(30-22)17-27(35)38-3/h8-9,11-14,16,25,30H,4-7,10,15,17-19H2,1-3H3,(H,31,32)/t25-/m1/s1
• InChIKey: YGGVCLYHZHWJCZ-RUZDIDTESA-N
• XLogP: 4.49
• TPSA: 107.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-7-[1H-benzimidazol-2-ylmethyl(heptyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?

The IUPAC name of methyl 2-[(2R)-7-[1H-benzimidazol-2-ylmethyl(heptyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate (CID 59054809) is methyl 2-[(2R)-7-[1H-benzimidazol-2-ylmethyl(heptyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate.

What is the SMILES notation for methyl 2-[(2R)-7-[1H-benzimidazol-2-ylmethyl(heptyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?

The canonical SMILES for methyl 2-[(2R)-7-[1H-benzimidazol-2-ylmethyl(heptyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate is CCCCCCCN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@@H](CC(=O)OC)N2.

What is the InChIKey of methyl 2-[(2R)-7-[1H-benzimidazol-2-ylmethyl(heptyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?

The InChIKey is YGGVCLYHZHWJCZ-RUZDIDTESA-N. The full InChI is InChI=1S/C29H37N5O4/c1-4-5-6-7-10-15-34(19-26-31-23-11-8-9-12-24(23)32-26)28(36)20-13-14-22-21(16-20)18-33(2)29(37)25(30-22)17-27(35)38-3/h8-9,11-14,16,25,30H,4-7,10,15,17-19H2,1-3H3,(H,31,32)/t25-/m1/s1.

What are the key properties of methyl 2-[(2R)-7-[1H-benzimidazol-2-ylmethyl(heptyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?

methyl 2-[(2R)-7-[1H-benzimidazol-2-ylmethyl(heptyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate has a molecular weight of 519.65 g/mol, XLogP of 4.49, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2R)-7-[1H-benzimidazol-2-ylmethyl(heptyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate is sourced from PubChem (CID 59054809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).