tris((2R,5S)-5-deuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-6,7,8,9-tetradeuterio-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]heptanamide);(2R,5S)-5,6,7,7,7-pentadeuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-6,7,8,9-tetradeuterio-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]heptanamide;(2R,5S)-6,7,7,7-tetradeuterio-N-[(1S)-4,5,5,6,7,8,9-heptadeuterio-3,4-dimethyl-2-oxo-1H-3-benzazepin-1-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide;bis((2R,5S)-6,7,7,7-tetradeuterio-5-hydroxy-2,6-dimethyl-N-[(1S)-4,4,5,5,6,7,8,9-octadeuterio-3-methyl-2-oxo-1H-3-benzazepin-1-yl]-4-oxoheptanamide)

C141H198N14O28 — CID 158676352

About tris((2R,5S)-5-deuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-6,7,8,9-tetradeuterio-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]heptanamide);(2R,5S)-5,6,7,7,7-pentadeuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-6,7,8,9-tetradeuterio-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]heptanamide;(2R,5S)-6,7,7,7-tetradeuterio-N-[(1S)-4,5,5,6,7,8,9-heptadeuterio-3,4-dimethyl-2-oxo-1H-3-benzazepin-1-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide;bis((2R,5S)-6,7,7,7-tetradeuterio-5-hydroxy-2,6-dimethyl-N-[(1S)-4,4,5,5,6,7,8,9-octadeuterio-3-methyl-2-oxo-1H-3-benzazepin-1-yl]-4-oxoheptanamide)

tris((2R,5S)-5-deuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-6,7,8,9-tetradeuterio-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]heptanamide);(2R,5S)-5,6,7,7,7-pentadeuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-6,7,8,9-tetradeuterio-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]heptanamide;(2R,5S)-6,7,7,7-tetradeuterio-N-[(1S)-4,5,5,6,7,8,9-heptadeuterio-3,4-dimethyl-2-oxo-1H-3-benzazepin-1-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide;bis((2R,5S)-6,7,7,7-tetradeuterio-5-hydroxy-2,6-dimethyl-N-[(1S)-4,4,5,5,6,7,8,9-octadeuterio-3-methyl-2-oxo-1H-3-benzazepin-1-yl]-4-oxoheptanamide) (PubChem CID 158676352) has the molecular formula C141H198N14O28 and a molecular weight of 2596.57 g/mol. Its IUPAC name is tris((2R,5S)-5-deuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-6,7,8,9-tetradeuterio-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]heptanamide);(2R,5S)-5,6,7,7,7-pentadeuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-6,7,8,9-tetradeuterio-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]heptanamide;(2R,5S)-6,7,7,7-tetradeuterio-N-[(1S)-4,5,5,6,7,8,9-heptadeuterio-3,4-dimethyl-2-oxo-1H-3-benzazepin-1-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide;bis((2R,5S)-6,7,7,7-tetradeuterio-5-hydroxy-2,6-dimethyl-N-[(1S)-4,4,5,5,6,7,8,9-octadeuterio-3-methyl-2-oxo-1H-3-benzazepin-1-yl]-4-oxoheptanamide).

Molecular Properties

• Compound Name: tris((2R,5S)-5-deuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-6,7,8,9-tetradeuterio-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]heptanamide);(2R,5S)-5,6,7,7,7-pentadeuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-6,7,8,9-tetradeuterio-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]heptanamide;(2R,5S)-6,7,7,7-tetradeuterio-N-[(1S)-4,5,5,6,7,8,9-heptadeuterio-3,4-dimethyl-2-oxo-1H-3-benzazepin-1-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide;bis((2R,5S)-6,7,7,7-tetradeuterio-5-hydroxy-2,6-dimethyl-N-[(1S)-4,4,5,5,6,7,8,9-octadeuterio-3-methyl-2-oxo-1H-3-benzazepin-1-yl]-4-oxoheptanamide)
• PubChem CID: 158676352
• Molecular Formula: C141H198N14O28
• Molecular Weight: 2596.57 g/mol
• Exact Mass: 2594.82
• IUPAC Name: tris((2R,5S)-5-deuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-6,7,8,9-tetradeuterio-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]heptanamide);(2R,5S)-5,6,7,7,7-pentadeuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-6,7,8,9-tetradeuterio-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]heptanamide;(2R,5S)-6,7,7,7-tetradeuterio-N-[(1S)-4,5,5,6,7,8,9-heptadeuterio-3,4-dimethyl-2-oxo-1H-3-benzazepin-1-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide;bis((2R,5S)-6,7,7,7-tetradeuterio-5-hydroxy-2,6-dimethyl-N-[(1S)-4,4,5,5,6,7,8,9-octadeuterio-3-methyl-2-oxo-1H-3-benzazepin-1-yl]-4-oxoheptanamide)
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])CCN(C)C(=O)[C@H]2NC(=O)[C@H](C)CC(=O)[C@@]([2H])(O)C(C)C.[2H]c1c([2H])c([2H])c2c(c1[2H])CCN(C)C(=O)[C@H]2NC(=O)[C@H](C)CC(=O)[C@@]([2H])(O)C(C)C.[2H]c1c([2H])c([2H])c2c(c1[2H])CCN(C)C(=O)[C@H]2NC(=O)[C@H](C)CC(=O)[C@@]([2H])(O)C(C)C.[2H]c1c([2H])c([2H])c2c(c1[2H])CCN(C)C(=O)[C@H]2NC(=O)[C@H](C)CC(=O)[C@@]([2H])(O)C([2H])(C)C([2H])([2H])[2H].[2H]c1c([2H])c([2H])c2c(c1[2H])[C@H](NC(=O)[C@H](C)CC(=O)[C@@H](O)C([2H])(C)C([2H])([2H])[2H])C(=O)N(C)C([2H])(C)C2([2H])[2H].[2H]c1c([2H])c([2H])c2c(c1[2H])[C@H](NC(=O)[C@H](C)CC(=O)[C@@H](O)C([2H])(C)C([2H])([2H])[2H])C(=O)N(C)C([2H])([2H])C2([2H])[2H].[2H]c1c([2H])c([2H])c2c(c1[2H])[C@H](NC(=O)[C@H](C)CC(=O)[C@@H](O)C([2H])(C)C([2H])([2H])[2H])C(=O)N(C)C([2H])([2H])C2([2H])[2H]
• InChI: InChI=1S/C21H30N2O4.6C20H28N2O4/c1-12(2)19(25)17(24)10-13(3)20(26)22-18-16-9-7-6-8-15(16)11-14(4)23(5)21(18)27;6*1-12(2)18(24)16(23)11-13(3)19(25)21-17-15-8-6-5-7-14(15)9-10-22(4)20(17)26/h6-9,12-14,18-19,25H,10-11H2,1-5H3,(H,22,26);6*5-8,12-13,17-18,24H,9-11H2,1-4H3,(H,21,25)/t13-,14?,18+,19+;6*13-,17+,18+/m1111111/s1/i1D3,6D,7D,8D,9D,11D2,12D,14D;2*1D3,5D,6D,7D,8D,9D2,10D2,12D;1D3,5D,6D,7D,8D,12D,18D;3*5D,6D,7D,8D,18D/t12?,13-,14?,18+,19+;3*12?,13-,17+,18+;3m
• InChIKey: IEOKKYHIPDFHDK-JQRRAHMJSA-N
• XLogP: 10.68
• TPSA: 606.97 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 28
• Rotatable Bonds: 46
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2596.57
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of tris((2R,5S)-5-deuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-6,7,8,9-tetradeuterio-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]heptanamide);(2R,5S)-5,6,7,7,7-pentadeuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-6,7,8,9-tetradeuterio-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]heptanamide;(2R,5S)-6,7,7,7-tetradeuterio-N-[(1S)-4,5,5,6,7,8,9-heptadeuterio-3,4-dimethyl-2-oxo-1H-3-benzazepin-1-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide;bis((2R,5S)-6,7,7,7-tetradeuterio-5-hydroxy-2,6-dimethyl-N-[(1S)-4,4,5,5,6,7,8,9-octadeuterio-3-methyl-2-oxo-1H-3-benzazepin-1-yl]-4-oxoheptanamide)?

The IUPAC name of tris((2R,5S)-5-deuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-6,7,8,9-tetradeuterio-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]heptanamide);(2R,5S)-5,6,7,7,7-pentadeuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-6,7,8,9-tetradeuterio-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]heptanamide;(2R,5S)-6,7,7,7-tetradeuterio-N-[(1S)-4,5,5,6,7,8,9-heptadeuterio-3,4-dimethyl-2-oxo-1H-3-benzazepin-1-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide;bis((2R,5S)-6,7,7,7-tetradeuterio-5-hydroxy-2,6-dimethyl-N-[(1S)-4,4,5,5,6,7,8,9-octadeuterio-3-methyl-2-oxo-1H-3-benzazepin-1-yl]-4-oxoheptanamide) (CID 158676352) is tris((2R,5S)-5-deuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-6,7,8,9-tetradeuterio-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]heptanamide);(2R,5S)-5,6,7,7,7-pentadeuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-6,7,8,9-tetradeuterio-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]heptanamide;(2R,5S)-6,7,7,7-tetradeuterio-N-[(1S)-4,5,5,6,7,8,9-heptadeuterio-3,4-dimethyl-2-oxo-1H-3-benzazepin-1-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide;bis((2R,5S)-6,7,7,7-tetradeuterio-5-hydroxy-2,6-dimethyl-N-[(1S)-4,4,5,5,6,7,8,9-octadeuterio-3-methyl-2-oxo-1H-3-benzazepin-1-yl]-4-oxoheptanamide).

What is the SMILES notation for tris((2R,5S)-5-deuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-6,7,8,9-tetradeuterio-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]heptanamide);(2R,5S)-5,6,7,7,7-pentadeuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-6,7,8,9-tetradeuterio-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]heptanamide;(2R,5S)-6,7,7,7-tetradeuterio-N-[(1S)-4,5,5,6,7,8,9-heptadeuterio-3,4-dimethyl-2-oxo-1H-3-benzazepin-1-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide;bis((2R,5S)-6,7,7,7-tetradeuterio-5-hydroxy-2,6-dimethyl-N-[(1S)-4,4,5,5,6,7,8,9-octadeuterio-3-methyl-2-oxo-1H-3-benzazepin-1-yl]-4-oxoheptanamide)?

The canonical SMILES for tris((2R,5S)-5-deuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-6,7,8,9-tetradeuterio-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]heptanamide);(2R,5S)-5,6,7,7,7-pentadeuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-6,7,8,9-tetradeuterio-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]heptanamide;(2R,5S)-6,7,7,7-tetradeuterio-N-[(1S)-4,5,5,6,7,8,9-heptadeuterio-3,4-dimethyl-2-oxo-1H-3-benzazepin-1-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide;bis((2R,5S)-6,7,7,7-tetradeuterio-5-hydroxy-2,6-dimethyl-N-[(1S)-4,4,5,5,6,7,8,9-octadeuterio-3-methyl-2-oxo-1H-3-benzazepin-1-yl]-4-oxoheptanamide) is [2H]c1c([2H])c([2H])c2c(c1[2H])CCN(C)C(=O)[C@H]2NC(=O)[C@H](C)CC(=O)[C@@]([2H])(O)C(C)C.[2H]c1c([2H])c([2H])c2c(c1[2H])CCN(C)C(=O)[C@H]2NC(=O)[C@H](C)CC(=O)[C@@]([2H])(O)C(C)C.[2H]c1c([2H])c([2H])c2c(c1[2H])CCN(C)C(=O)[C@H]2NC(=O)[C@H](C)CC(=O)[C@@]([2H])(O)C(C)C.[2H]c1c([2H])c([2H])c2c(c1[2H])CCN(C)C(=O)[C@H]2NC(=O)[C@H](C)CC(=O)[C@@]([2H])(O)C([2H])(C)C([2H])([2H])[2H].[2H]c1c([2H])c([2H])c2c(c1[2H])[C@H](NC(=O)[C@H](C)CC(=O)[C@@H](O)C([2H])(C)C([2H])([2H])[2H])C(=O)N(C)C([2H])(C)C2([2H])[2H].[2H]c1c([2H])c([2H])c2c(c1[2H])[C@H](NC(=O)[C@H](C)CC(=O)[C@@H](O)C([2H])(C)C([2H])([2H])[2H])C(=O)N(C)C([2H])([2H])C2([2H])[2H].[2H]c1c([2H])c([2H])c2c(c1[2H])[C@H](NC(=O)[C@H](C)CC(=O)[C@@H](O)C([2H])(C)C([2H])([2H])[2H])C(=O)N(C)C([2H])([2H])C2([2H])[2H].

What is the InChIKey of tris((2R,5S)-5-deuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-6,7,8,9-tetradeuterio-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]heptanamide);(2R,5S)-5,6,7,7,7-pentadeuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-6,7,8,9-tetradeuterio-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]heptanamide;(2R,5S)-6,7,7,7-tetradeuterio-N-[(1S)-4,5,5,6,7,8,9-heptadeuterio-3,4-dimethyl-2-oxo-1H-3-benzazepin-1-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide;bis((2R,5S)-6,7,7,7-tetradeuterio-5-hydroxy-2,6-dimethyl-N-[(1S)-4,4,5,5,6,7,8,9-octadeuterio-3-methyl-2-oxo-1H-3-benzazepin-1-yl]-4-oxoheptanamide)?

The InChIKey is IEOKKYHIPDFHDK-JQRRAHMJSA-N. The full InChI is InChI=1S/C21H30N2O4.6C20H28N2O4/c1-12(2)19(25)17(24)10-13(3)20(26)22-18-16-9-7-6-8-15(16)11-14(4)23(5)21(18)27;6*1-12(2)18(24)16(23)11-13(3)19(25)21-17-15-8-6-5-7-14(15)9-10-22(4)20(17)26/h6-9,12-14,18-19,25H,10-11H2,1-5H3,(H,22,26);6*5-8,12-13,17-18,24H,9-11H2,1-4H3,(H,21,25)/t13-,14?,18+,19+;6*13-,17+,18+/m1111111/s1/i1D3,6D,7D,8D,9D,11D2,12D,14D;2*1D3,5D,6D,7D,8D,9D2,10D2,12D;1D3,5D,6D,7D,8D,12D,18D;3*5D,6D,7D,8D,18D/t12?,13-,14?,18+,19+;3*12?,13-,17+,18+;3m.

What are the key properties of tris((2R,5S)-5-deuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-6,7,8,9-tetradeuterio-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]heptanamide);(2R,5S)-5,6,7,7,7-pentadeuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-6,7,8,9-tetradeuterio-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]heptanamide;(2R,5S)-6,7,7,7-tetradeuterio-N-[(1S)-4,5,5,6,7,8,9-heptadeuterio-3,4-dimethyl-2-oxo-1H-3-benzazepin-1-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide;bis((2R,5S)-6,7,7,7-tetradeuterio-5-hydroxy-2,6-dimethyl-N-[(1S)-4,4,5,5,6,7,8,9-octadeuterio-3-methyl-2-oxo-1H-3-benzazepin-1-yl]-4-oxoheptanamide)?

tris((2R,5S)-5-deuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-6,7,8,9-tetradeuterio-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]heptanamide);(2R,5S)-5,6,7,7,7-pentadeuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-6,7,8,9-tetradeuterio-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]heptanamide;(2R,5S)-6,7,7,7-tetradeuterio-N-[(1S)-4,5,5,6,7,8,9-heptadeuterio-3,4-dimethyl-2-oxo-1H-3-benzazepin-1-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide;bis((2R,5S)-6,7,7,7-tetradeuterio-5-hydroxy-2,6-dimethyl-N-[(1S)-4,4,5,5,6,7,8,9-octadeuterio-3-methyl-2-oxo-1H-3-benzazepin-1-yl]-4-oxoheptanamide) has a molecular weight of 2596.57 g/mol, XLogP of 10.68, 46 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tris((2R,5S)-5-deuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-6,7,8,9-tetradeuterio-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]heptanamide);(2R,5S)-5,6,7,7,7-pentadeuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-6,7,8,9-tetradeuterio-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]heptanamide;(2R,5S)-6,7,7,7-tetradeuterio-N-[(1S)-4,5,5,6,7,8,9-heptadeuterio-3,4-dimethyl-2-oxo-1H-3-benzazepin-1-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide;bis((2R,5S)-6,7,7,7-tetradeuterio-5-hydroxy-2,6-dimethyl-N-[(1S)-4,4,5,5,6,7,8,9-octadeuterio-3-methyl-2-oxo-1H-3-benzazepin-1-yl]-4-oxoheptanamide) is sourced from PubChem (CID 158676352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).