4-[4-[1-[3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperazin-1-yl]-4-oxobutanoic acid

C40H51N7O9 — CID 68608070

About 4-[4-[1-[3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperazin-1-yl]-4-oxobutanoic acid

4-[4-[1-[3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperazin-1-yl]-4-oxobutanoic acid (PubChem CID 68608070) has the molecular formula C40H51N7O9 and a molecular weight of 773.89 g/mol. Its IUPAC name is 4-[4-[1-[3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperazin-1-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[4-[1-[3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperazin-1-yl]-4-oxobutanoic acid
• PubChem CID: 68608070
• Molecular Formula: C40H51N7O9
• Molecular Weight: 773.89 g/mol
• Exact Mass: 773.37
• IUPAC Name: 4-[4-[1-[3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperazin-1-yl]-4-oxobutanoic acid
• SMILES: Cc1cc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(C(=O)CCC(=O)O)CC3)CC2)cc2oc(=O)n(C)c12
• InChI: InChI=1S/C40H51N7O9/c1-26-23-27(24-32-36(26)42(2)39(53)55-32)25-33(37(51)45-14-10-29(11-15-45)43-19-21-44(22-20-43)34(48)7-8-35(49)50)56-40(54)46-16-12-30(13-17-46)47-18-9-28-5-3-4-6-31(28)41-38(47)52/h3-6,23-24,29-30,33H,7-22,25H2,1-2H3,(H,41,52)(H,49,50)
• InChIKey: AJFHBKFVXWBRPE-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 178.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	773.89
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-[4-[1-[3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperazin-1-yl]-4-oxobutanoic acid (CID 68608070) is 4-[4-[1-[3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperazin-1-yl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[4-[1-[3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperazin-1-yl]-4-oxobutanoic acid?

The canonical SMILES for 4-[4-[1-[3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperazin-1-yl]-4-oxobutanoic acid is Cc1cc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(C(=O)CCC(=O)O)CC3)CC2)cc2oc(=O)n(C)c12.

What is the InChIKey of 4-[4-[1-[3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperazin-1-yl]-4-oxobutanoic acid?

The InChIKey is AJFHBKFVXWBRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N7O9/c1-26-23-27(24-32-36(26)42(2)39(53)55-32)25-33(37(51)45-14-10-29(11-15-45)43-19-21-44(22-20-43)34(48)7-8-35(49)50)56-40(54)46-16-12-30(13-17-46)47-18-9-28-5-3-4-6-31(28)41-38(47)52/h3-6,23-24,29-30,33H,7-22,25H2,1-2H3,(H,41,52)(H,49,50).

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

4-[4-[1-[3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperazin-1-yl]-4-oxobutanoic acid has a molecular weight of 773.89 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-[3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperazin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 68608070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).