(2R)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-6-methylphenyl]methylamino]-3-hydroxypropanamide

C41H48N4O8 — CID 166743532

About (2R)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-6-methylphenyl]methylamino]-3-hydroxypropanamide

(2R)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-6-methylphenyl]methylamino]-3-hydroxypropanamide (PubChem CID 166743532) has the molecular formula C41H48N4O8 and a molecular weight of 724.85 g/mol. Its IUPAC name is (2R)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-6-methylphenyl]methylamino]-3-hydroxypropanamide.

Molecular Properties

• Compound Name: (2R)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-6-methylphenyl]methylamino]-3-hydroxypropanamide
• PubChem CID: 166743532
• Molecular Formula: C41H48N4O8
• Molecular Weight: 724.85 g/mol
• Exact Mass: 724.35
• IUPAC Name: (2R)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-6-methylphenyl]methylamino]-3-hydroxypropanamide
• SMILES: Cc1cc(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C)cc(OCc2cccc(C#N)c2)c1CN[C@H](CO)C(=O)NCCOCCOCCN
• InChI: InChI=1S/C41H48N4O8/c1-28-19-34(52-27-33-7-4-8-35(29(33)2)32-9-10-38-40(21-32)51-18-17-50-38)22-39(53-26-31-6-3-5-30(20-31)23-43)36(28)24-45-37(25-46)41(47)44-12-14-49-16-15-48-13-11-42/h3-10,19-22,37,45-46H,11-18,24-27,42H2,1-2H3,(H,44,47)/t37-/m1/s1
• InChIKey: IITRRFQXTBQMSW-DIPNUNPCSA-N
• XLogP: 4.33
• TPSA: 166.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.85
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-6-methylphenyl]methylamino]-3-hydroxypropanamide?

The IUPAC name of (2R)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-6-methylphenyl]methylamino]-3-hydroxypropanamide (CID 166743532) is (2R)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-6-methylphenyl]methylamino]-3-hydroxypropanamide.

What is the SMILES notation for (2R)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-6-methylphenyl]methylamino]-3-hydroxypropanamide?

The canonical SMILES for (2R)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-6-methylphenyl]methylamino]-3-hydroxypropanamide is Cc1cc(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C)cc(OCc2cccc(C#N)c2)c1CN[C@H](CO)C(=O)NCCOCCOCCN.

What is the InChIKey of (2R)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-6-methylphenyl]methylamino]-3-hydroxypropanamide?

The InChIKey is IITRRFQXTBQMSW-DIPNUNPCSA-N. The full InChI is InChI=1S/C41H48N4O8/c1-28-19-34(52-27-33-7-4-8-35(29(33)2)32-9-10-38-40(21-32)51-18-17-50-38)22-39(53-26-31-6-3-5-30(20-31)23-43)36(28)24-45-37(25-46)41(47)44-12-14-49-16-15-48-13-11-42/h3-10,19-22,37,45-46H,11-18,24-27,42H2,1-2H3,(H,44,47)/t37-/m1/s1.

What are the key properties of (2R)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-6-methylphenyl]methylamino]-3-hydroxypropanamide?

(2R)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-6-methylphenyl]methylamino]-3-hydroxypropanamide has a molecular weight of 724.85 g/mol, XLogP of 4.33, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-6-methylphenyl]methylamino]-3-hydroxypropanamide is sourced from PubChem (CID 166743532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).