N-[3-[4-[(3-amino-1,1,2,3,3-pentadeuteriopropyl)-[3-(3,4-dihydroxyphenyl)propanoyl]amino]butylamino]propyl]-3-(3,4-dihydroxyphenyl)propanamide

C28H42N4O6 — CID 163322636

About N-[3-[4-[(3-amino-1,1,2,3,3-pentadeuteriopropyl)-[3-(3,4-dihydroxyphenyl)propanoyl]amino]butylamino]propyl]-3-(3,4-dihydroxyphenyl)propanamide

N-[3-[4-[(3-amino-1,1,2,3,3-pentadeuteriopropyl)-[3-(3,4-dihydroxyphenyl)propanoyl]amino]butylamino]propyl]-3-(3,4-dihydroxyphenyl)propanamide (PubChem CID 163322636) has the molecular formula C28H42N4O6 and a molecular weight of 535.70 g/mol. Its IUPAC name is N-[3-[4-[(3-amino-1,1,2,3,3-pentadeuteriopropyl)-[3-(3,4-dihydroxyphenyl)propanoyl]amino]butylamino]propyl]-3-(3,4-dihydroxyphenyl)propanamide.

Molecular Properties

• Compound Name: N-[3-[4-[(3-amino-1,1,2,3,3-pentadeuteriopropyl)-[3-(3,4-dihydroxyphenyl)propanoyl]amino]butylamino]propyl]-3-(3,4-dihydroxyphenyl)propanamide
• PubChem CID: 163322636
• Molecular Formula: C28H42N4O6
• Molecular Weight: 535.70 g/mol
• Exact Mass: 535.34
• IUPAC Name: N-[3-[4-[(3-amino-1,1,2,3,3-pentadeuteriopropyl)-[3-(3,4-dihydroxyphenyl)propanoyl]amino]butylamino]propyl]-3-(3,4-dihydroxyphenyl)propanamide
• SMILES: [2H]C(C([2H])([2H])N)C([2H])([2H])N(CCCCNCCCNC(=O)CCc1ccc(O)c(O)c1)C(=O)CCc1ccc(O)c(O)c1
• InChI: InChI=1S/C28H42N4O6/c29-13-3-18-32(28(38)12-8-22-6-10-24(34)26(36)20-22)17-2-1-14-30-15-4-16-31-27(37)11-7-21-5-9-23(33)25(35)19-21/h5-6,9-10,19-20,30,33-36H,1-4,7-8,11-18,29H2,(H,31,37)/i3D,13D2,18D2
• InChIKey: IWRAOCFRRTWUDF-MBHPCPMLSA-N
• XLogP: 2.13
• TPSA: 168.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.70
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(3-amino-1,1,2,3,3-pentadeuteriopropyl)-[3-(3,4-dihydroxyphenyl)propanoyl]amino]butylamino]propyl]-3-(3,4-dihydroxyphenyl)propanamide?

The IUPAC name of N-[3-[4-[(3-amino-1,1,2,3,3-pentadeuteriopropyl)-[3-(3,4-dihydroxyphenyl)propanoyl]amino]butylamino]propyl]-3-(3,4-dihydroxyphenyl)propanamide (CID 163322636) is N-[3-[4-[(3-amino-1,1,2,3,3-pentadeuteriopropyl)-[3-(3,4-dihydroxyphenyl)propanoyl]amino]butylamino]propyl]-3-(3,4-dihydroxyphenyl)propanamide.

What is the SMILES notation for N-[3-[4-[(3-amino-1,1,2,3,3-pentadeuteriopropyl)-[3-(3,4-dihydroxyphenyl)propanoyl]amino]butylamino]propyl]-3-(3,4-dihydroxyphenyl)propanamide?

The canonical SMILES for N-[3-[4-[(3-amino-1,1,2,3,3-pentadeuteriopropyl)-[3-(3,4-dihydroxyphenyl)propanoyl]amino]butylamino]propyl]-3-(3,4-dihydroxyphenyl)propanamide is [2H]C(C([2H])([2H])N)C([2H])([2H])N(CCCCNCCCNC(=O)CCc1ccc(O)c(O)c1)C(=O)CCc1ccc(O)c(O)c1.

What is the InChIKey of N-[3-[4-[(3-amino-1,1,2,3,3-pentadeuteriopropyl)-[3-(3,4-dihydroxyphenyl)propanoyl]amino]butylamino]propyl]-3-(3,4-dihydroxyphenyl)propanamide?

The InChIKey is IWRAOCFRRTWUDF-MBHPCPMLSA-N. The full InChI is InChI=1S/C28H42N4O6/c29-13-3-18-32(28(38)12-8-22-6-10-24(34)26(36)20-22)17-2-1-14-30-15-4-16-31-27(37)11-7-21-5-9-23(33)25(35)19-21/h5-6,9-10,19-20,30,33-36H,1-4,7-8,11-18,29H2,(H,31,37)/i3D,13D2,18D2.

What are the key properties of N-[3-[4-[(3-amino-1,1,2,3,3-pentadeuteriopropyl)-[3-(3,4-dihydroxyphenyl)propanoyl]amino]butylamino]propyl]-3-(3,4-dihydroxyphenyl)propanamide?

N-[3-[4-[(3-amino-1,1,2,3,3-pentadeuteriopropyl)-[3-(3,4-dihydroxyphenyl)propanoyl]amino]butylamino]propyl]-3-(3,4-dihydroxyphenyl)propanamide has a molecular weight of 535.70 g/mol, XLogP of 2.13, 18 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[(3-amino-1,1,2,3,3-pentadeuteriopropyl)-[3-(3,4-dihydroxyphenyl)propanoyl]amino]butylamino]propyl]-3-(3,4-dihydroxyphenyl)propanamide is sourced from PubChem (CID 163322636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).