2-[4-[1-[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid

C39H53N5O8 — CID 89083482

About 2-[4-[1-[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid

2-[4-[1-[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid (PubChem CID 89083482) has the molecular formula C39H53N5O8 and a molecular weight of 719.88 g/mol. Its IUPAC name is 2-[4-[1-[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[1-[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid
• PubChem CID: 89083482
• Molecular Formula: C39H53N5O8
• Molecular Weight: 719.88 g/mol
• Exact Mass: 719.39
• IUPAC Name: 2-[4-[1-[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid
• SMILES: CNc1ccccc1CCN(C=O)C1CCN(C(=O)O[C@H](Cc2ccc3c(c2)OCCO3)C(=O)N2CCC(C3CCN(CC(=O)O)CC3)CC2)CC1
• InChI: InChI=1S/C39H53N5O8/c1-40-33-5-3-2-4-31(33)12-19-44(27-45)32-13-20-43(21-14-32)39(49)52-36(25-28-6-7-34-35(24-28)51-23-22-50-34)38(48)42-17-10-30(11-18-42)29-8-15-41(16-9-29)26-37(46)47/h2-7,24,27,29-30,32,36,40H,8-23,25-26H2,1H3,(H,46,47)/t36-/m1/s1
• InChIKey: TUVGVEDPTYZOPR-PSXMRANNSA-N
• XLogP: 3.75
• TPSA: 141.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.88
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid?

The IUPAC name of 2-[4-[1-[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid (CID 89083482) is 2-[4-[1-[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[1-[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[1-[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid is CNc1ccccc1CCN(C=O)C1CCN(C(=O)O[C@H](Cc2ccc3c(c2)OCCO3)C(=O)N2CCC(C3CCN(CC(=O)O)CC3)CC2)CC1.

What is the InChIKey of 2-[4-[1-[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid?

The InChIKey is TUVGVEDPTYZOPR-PSXMRANNSA-N. The full InChI is InChI=1S/C39H53N5O8/c1-40-33-5-3-2-4-31(33)12-19-44(27-45)32-13-20-43(21-14-32)39(49)52-36(25-28-6-7-34-35(24-28)51-23-22-50-34)38(48)42-17-10-30(11-18-42)29-8-15-41(16-9-29)26-37(46)47/h2-7,24,27,29-30,32,36,40H,8-23,25-26H2,1H3,(H,46,47)/t36-/m1/s1.

What are the key properties of 2-[4-[1-[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid?

2-[4-[1-[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid has a molecular weight of 719.88 g/mol, XLogP of 3.75, 13 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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 89083482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).