2-[4-[1-[(2R)-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]oxypropanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid

C37H47N7O8 — CID 16734497

About 2-[4-[1-[(2R)-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]oxypropanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid

2-[4-[1-[(2R)-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]oxypropanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid (PubChem CID 16734497) has the molecular formula C37H47N7O8 and a molecular weight of 717.82 g/mol. Its IUPAC name is 2-[4-[1-[(2R)-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]oxypropanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[1-[(2R)-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]oxypropanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid
• PubChem CID: 16734497
• Molecular Formula: C37H47N7O8
• Molecular Weight: 717.82 g/mol
• Exact Mass: 717.35
• IUPAC Name: 2-[4-[1-[(2R)-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]oxypropanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid
• SMILES: Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(CC(=O)O)CC3)CC2)cc2oc(=O)[nH]c12
• InChI: InChI=1S/C37H47N7O8/c1-24-20-25(21-30-33(24)39-36(49)51-30)22-31(34(47)42-11-7-27(8-12-42)41-18-16-40(17-19-41)23-32(45)46)52-37(50)43-13-9-28(10-14-43)44-15-6-26-4-2-3-5-29(26)38-35(44)48/h2-5,20-21,27-28,31H,6-19,22-23H2,1H3,(H,38,48)(H,39,49)(H,45,46)/t31-/m1/s1
• InChIKey: JDICSPCZHBZFQH-WJOKGBTCSA-N
• XLogP: 2.73
• TPSA: 171.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.82
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(2R)-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]oxypropanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid?

The IUPAC name of 2-[4-[1-[(2R)-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]oxypropanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid (CID 16734497) is 2-[4-[1-[(2R)-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]oxypropanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[1-[(2R)-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]oxypropanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[1-[(2R)-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]oxypropanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid is Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(CC(=O)O)CC3)CC2)cc2oc(=O)[nH]c12.

What is the InChIKey of 2-[4-[1-[(2R)-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]oxypropanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid?

The InChIKey is JDICSPCZHBZFQH-WJOKGBTCSA-N. The full InChI is InChI=1S/C37H47N7O8/c1-24-20-25(21-30-33(24)39-36(49)51-30)22-31(34(47)42-11-7-27(8-12-42)41-18-16-40(17-19-41)23-32(45)46)52-37(50)43-13-9-28(10-14-43)44-15-6-26-4-2-3-5-29(26)38-35(44)48/h2-5,20-21,27-28,31H,6-19,22-23H2,1H3,(H,38,48)(H,39,49)(H,45,46)/t31-/m1/s1.

What are the key properties of 2-[4-[1-[(2R)-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]oxypropanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid?

2-[4-[1-[(2R)-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]oxypropanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid has a molecular weight of 717.82 g/mol, XLogP of 2.73, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[(2R)-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]oxypropanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 16734497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).