3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoic acid

C26H28N4O7 — CID 68608938

About 3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoic acid

3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoic acid (PubChem CID 68608938) has the molecular formula C26H28N4O7 and a molecular weight of 508.53 g/mol. Its IUPAC name is 3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoic acid.

Molecular Properties

• Compound Name: 3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoic acid
• PubChem CID: 68608938
• Molecular Formula: C26H28N4O7
• Molecular Weight: 508.53 g/mol
• Exact Mass: 508.20
• IUPAC Name: 3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoic acid
• SMILES: Cc1cc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)O)cc2oc(=O)[nH]c12
• InChI: InChI=1S/C26H28N4O7/c1-15-12-16(13-20-22(15)28-25(34)36-20)14-21(23(31)32)37-26(35)29-9-7-18(8-10-29)30-11-6-17-4-2-3-5-19(17)27-24(30)33/h2-5,12-13,18,21H,6-11,14H2,1H3,(H,27,33)(H,28,34)(H,31,32)
• InChIKey: PUXCBKRWRNLTDD-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 145.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.53
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoic acid?

The IUPAC name of 3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoic acid (CID 68608938) is 3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-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 3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoic acid?

The canonical SMILES for 3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoic acid is Cc1cc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)O)cc2oc(=O)[nH]c12.

What is the InChIKey of 3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoic acid?

The InChIKey is PUXCBKRWRNLTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O7/c1-15-12-16(13-20-22(15)28-25(34)36-20)14-21(23(31)32)37-26(35)29-9-7-18(8-10-29)30-11-6-17-4-2-3-5-19(17)27-24(30)33/h2-5,12-13,18,21H,6-11,14H2,1H3,(H,27,33)(H,28,34)(H,31,32).

What are the key properties of 3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoic acid?

3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoic acid has a molecular weight of 508.53 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoic acid is sourced from PubChem (CID 68608938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).