[4-[[2-[[3-methyl-2-[3-[2-[2-[[2-(5-methylhexanoylamino)acetyl]amino]ethoxy]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-oxopropyl)carbamate

C35H56N6O10 — CID 170406539

About [4-[[2-[[3-methyl-2-[3-[2-[2-[[2-(5-methylhexanoylamino)acetyl]amino]ethoxy]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-oxopropyl)carbamate

[4-[[2-[[3-methyl-2-[3-[2-[2-[[2-(5-methylhexanoylamino)acetyl]amino]ethoxy]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-oxopropyl)carbamate (PubChem CID 170406539) has the molecular formula C35H56N6O10 and a molecular weight of 720.87 g/mol. Its IUPAC name is [4-[[2-[[3-methyl-2-[3-[2-[2-[[2-(5-methylhexanoylamino)acetyl]amino]ethoxy]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-oxopropyl)carbamate.

Molecular Properties

• Compound Name: [4-[[2-[[3-methyl-2-[3-[2-[2-[[2-(5-methylhexanoylamino)acetyl]amino]ethoxy]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-oxopropyl)carbamate
• PubChem CID: 170406539
• Molecular Formula: C35H56N6O10
• Molecular Weight: 720.87 g/mol
• Exact Mass: 720.41
• IUPAC Name: [4-[[2-[[3-methyl-2-[3-[2-[2-[[2-(5-methylhexanoylamino)acetyl]amino]ethoxy]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-oxopropyl)carbamate
• SMILES: CC(C)CCCC(=O)NCC(=O)NCCOCCOCCC(=O)NC(C(=O)NCC(=O)Nc1ccc(COC(=O)N(C)CCC=O)cc1)C(C)C
• InChI: InChI=1S/C35H56N6O10/c1-25(2)8-6-9-29(43)37-22-31(45)36-15-19-50-21-20-49-18-14-30(44)40-33(26(3)4)34(47)38-23-32(46)39-28-12-10-27(11-13-28)24-51-35(48)41(5)16-7-17-42/h10-13,17,25-26,33H,6-9,14-16,18-24H2,1-5H3,(H,36,45)(H,37,43)(H,38,47)(H,39,46)(H,40,44)
• InChIKey: LDXYRDCQJHZOID-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 210.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	720.87
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[3-methyl-2-[3-[2-[2-[[2-(5-methylhexanoylamino)acetyl]amino]ethoxy]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-oxopropyl)carbamate?

The IUPAC name of [4-[[2-[[3-methyl-2-[3-[2-[2-[[2-(5-methylhexanoylamino)acetyl]amino]ethoxy]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-oxopropyl)carbamate (CID 170406539) is [4-[[2-[[3-methyl-2-[3-[2-[2-[[2-(5-methylhexanoylamino)acetyl]amino]ethoxy]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-oxopropyl)carbamate.

What is the SMILES notation for [4-[[2-[[3-methyl-2-[3-[2-[2-[[2-(5-methylhexanoylamino)acetyl]amino]ethoxy]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-oxopropyl)carbamate?

The canonical SMILES for [4-[[2-[[3-methyl-2-[3-[2-[2-[[2-(5-methylhexanoylamino)acetyl]amino]ethoxy]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-oxopropyl)carbamate is CC(C)CCCC(=O)NCC(=O)NCCOCCOCCC(=O)NC(C(=O)NCC(=O)Nc1ccc(COC(=O)N(C)CCC=O)cc1)C(C)C.

What is the InChIKey of [4-[[2-[[3-methyl-2-[3-[2-[2-[[2-(5-methylhexanoylamino)acetyl]amino]ethoxy]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-oxopropyl)carbamate?

The InChIKey is LDXYRDCQJHZOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56N6O10/c1-25(2)8-6-9-29(43)37-22-31(45)36-15-19-50-21-20-49-18-14-30(44)40-33(26(3)4)34(47)38-23-32(46)39-28-12-10-27(11-13-28)24-51-35(48)41(5)16-7-17-42/h10-13,17,25-26,33H,6-9,14-16,18-24H2,1-5H3,(H,36,45)(H,37,43)(H,38,47)(H,39,46)(H,40,44).

What are the key properties of [4-[[2-[[3-methyl-2-[3-[2-[2-[[2-(5-methylhexanoylamino)acetyl]amino]ethoxy]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-oxopropyl)carbamate?

[4-[[2-[[3-methyl-2-[3-[2-[2-[[2-(5-methylhexanoylamino)acetyl]amino]ethoxy]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-oxopropyl)carbamate has a molecular weight of 720.87 g/mol, XLogP of 1.52, 26 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[3-methyl-2-[3-[2-[2-[[2-(5-methylhexanoylamino)acetyl]amino]ethoxy]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-oxopropyl)carbamate is sourced from PubChem (CID 170406539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).