[2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate

C33H52N6O12 — CID 171804785

About [2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate

[2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate (PubChem CID 171804785) has the molecular formula C33H52N6O12 and a molecular weight of 724.81 g/mol. Its IUPAC name is [2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate.

Molecular Properties

• Compound Name: [2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate
• PubChem CID: 171804785
• Molecular Formula: C33H52N6O12
• Molecular Weight: 724.81 g/mol
• Exact Mass: 724.36
• IUPAC Name: [2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate
• SMILES: CC(=O)CCOCCOCCOCCOCC(=O)NCC(=O)NC(C(=O)NCC(=O)Nc1ccc(COC(C)=O)c(C(=O)NCCN)c1)C(C)C
• InChI: InChI=1S/C33H52N6O12/c1-22(2)31(39-29(43)18-36-30(44)21-50-16-15-49-14-13-48-12-11-47-10-7-23(3)40)33(46)37-19-28(42)38-26-6-5-25(20-51-24(4)41)27(17-26)32(45)35-9-8-34/h5-6,17,22,31H,7-16,18-21,34H2,1-4H3,(H,35,45)(H,36,44)(H,37,46)(H,38,42)(H,39,43)
• InChIKey: PLDMMEIJSUPIDB-UHFFFAOYSA-N
• XLogP: -1.20
• TPSA: 251.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.81
LogP ≤ 5	-1.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate?

The IUPAC name of [2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate (CID 171804785) is [2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate.

What is the SMILES notation for [2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate?

The canonical SMILES for [2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate is CC(=O)CCOCCOCCOCCOCC(=O)NCC(=O)NC(C(=O)NCC(=O)Nc1ccc(COC(C)=O)c(C(=O)NCCN)c1)C(C)C.

What is the InChIKey of [2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate?

The InChIKey is PLDMMEIJSUPIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N6O12/c1-22(2)31(39-29(43)18-36-30(44)21-50-16-15-49-14-13-48-12-11-47-10-7-23(3)40)33(46)37-19-28(42)38-26-6-5-25(20-51-24(4)41)27(17-26)32(45)35-9-8-34/h5-6,17,22,31H,7-16,18-21,34H2,1-4H3,(H,35,45)(H,36,44)(H,37,46)(H,38,42)(H,39,43).

What are the key properties of [2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate?

[2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate has a molecular weight of 724.81 g/mol, XLogP of -1.20, 27 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate is sourced from PubChem (CID 171804785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).