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

C39H50N6O8 — CID 11513265

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

2-[4-[1-[(2R)-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]piperidin-1-yl]acetic acid (PubChem CID 11513265) has the molecular formula C39H50N6O8 and a molecular weight of 730.86 g/mol. Its IUPAC name is 2-[4-[1-[(2R)-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]piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[1-[(2R)-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]piperidin-1-yl]acetic acid
• PubChem CID: 11513265
• Molecular Formula: C39H50N6O8
• Molecular Weight: 730.86 g/mol
• Exact Mass: 730.37
• IUPAC Name: 2-[4-[1-[(2R)-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]piperidin-1-yl]acetic acid
• SMILES: Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(CC(=O)O)CC3)CC2)cc2oc(=O)n(C)c12
• InChI: InChI=1S/C39H50N6O8/c1-25-21-26(22-32-35(25)41(2)38(50)52-32)23-33(36(48)43-16-9-28(10-17-43)27-7-14-42(15-8-27)24-34(46)47)53-39(51)44-18-12-30(13-19-44)45-20-11-29-5-3-4-6-31(29)40-37(45)49/h3-6,21-22,27-28,30,33H,7-20,23-24H2,1-2H3,(H,40,49)(H,46,47)/t33-/m1/s1
• InChIKey: OFIKHTJARNIHLG-MGBGTMOVSA-N
• XLogP: 4.08
• TPSA: 157.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	730.86
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[4-[1-[(2R)-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]piperidin-1-yl]acetic acid (CID 11513265) is 2-[4-[1-[(2R)-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]piperidin-1-yl]acetic acid.

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

The canonical SMILES for 2-[4-[1-[(2R)-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]piperidin-1-yl]acetic acid is Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(CC(=O)O)CC3)CC2)cc2oc(=O)n(C)c12.

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

The InChIKey is OFIKHTJARNIHLG-MGBGTMOVSA-N. The full InChI is InChI=1S/C39H50N6O8/c1-25-21-26(22-32-35(25)41(2)38(50)52-32)23-33(36(48)43-16-9-28(10-17-43)27-7-14-42(15-8-27)24-34(46)47)53-39(51)44-18-12-30(13-19-44)45-20-11-29-5-3-4-6-31(29)40-37(45)49/h3-6,21-22,27-28,30,33H,7-20,23-24H2,1-2H3,(H,40,49)(H,46,47)/t33-/m1/s1.

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

2-[4-[1-[(2R)-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]piperidin-1-yl]acetic acid has a molecular weight of 730.86 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[(2R)-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]piperidin-1-yl]acetic acid is sourced from PubChem (CID 11513265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).