(2R)-N'-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-N-propan-2-ylbutanediamide

C24H40N4O8 — CID 88940364

About (2R)-N'-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-N-propan-2-ylbutanediamide

(2R)-N'-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-N-propan-2-ylbutanediamide (PubChem CID 88940364) has the molecular formula C24H40N4O8 and a molecular weight of 512.60 g/mol. Its IUPAC name is (2R)-N'-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-N-propan-2-ylbutanediamide.

Molecular Properties

• Compound Name: (2R)-N'-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-N-propan-2-ylbutanediamide
• PubChem CID: 88940364
• Molecular Formula: C24H40N4O8
• Molecular Weight: 512.60 g/mol
• Exact Mass: 512.28
• IUPAC Name: (2R)-N'-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-N-propan-2-ylbutanediamide
• SMILES: CC(C)NC(=O)[C@@H](CC(=O)NOCCOCCNC(=O)COCCOCCN)Cc1ccc(O)cc1
• InChI: InChI=1S/C24H40N4O8/c1-18(2)27-24(32)20(15-19-3-5-21(29)6-4-19)16-22(30)28-36-14-13-34-10-8-26-23(31)17-35-12-11-33-9-7-25/h3-6,18,20,29H,7-17,25H2,1-2H3,(H,26,31)(H,27,32)(H,28,30)/t20-/m1/s1
• InChIKey: GDDQWFKATXWEOX-HXUWFJFHSA-N
• XLogP: -0.36
• TPSA: 170.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.60
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N'-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-N-propan-2-ylbutanediamide?

The IUPAC name of (2R)-N'-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-N-propan-2-ylbutanediamide (CID 88940364) is (2R)-N'-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-N-propan-2-ylbutanediamide.

What is the SMILES notation for (2R)-N'-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-N-propan-2-ylbutanediamide?

The canonical SMILES for (2R)-N'-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-N-propan-2-ylbutanediamide is CC(C)NC(=O)[C@@H](CC(=O)NOCCOCCNC(=O)COCCOCCN)Cc1ccc(O)cc1.

What is the InChIKey of (2R)-N'-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-N-propan-2-ylbutanediamide?

The InChIKey is GDDQWFKATXWEOX-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H40N4O8/c1-18(2)27-24(32)20(15-19-3-5-21(29)6-4-19)16-22(30)28-36-14-13-34-10-8-26-23(31)17-35-12-11-33-9-7-25/h3-6,18,20,29H,7-17,25H2,1-2H3,(H,26,31)(H,27,32)(H,28,30)/t20-/m1/s1.

What are the key properties of (2R)-N'-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-N-propan-2-ylbutanediamide?

(2R)-N'-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-N-propan-2-ylbutanediamide has a molecular weight of 512.60 g/mol, XLogP of -0.36, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N'-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]-2-[(4-hydroxyphenyl)methyl]-N-propan-2-ylbutanediamide is sourced from PubChem (CID 88940364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).