5-[[1-carboxy-4-[2-[2-methyl-4-(2-methyl-5-oxohexan-2-yl)oxybutan-2-yl]oxyethylamino]-4-oxobutyl]amino]-2,2,4-trimethyl-5-oxopentanoic acid

C27H48N2O9 — CID 88944643

About 5-[[1-carboxy-4-[2-[2-methyl-4-(2-methyl-5-oxohexan-2-yl)oxybutan-2-yl]oxyethylamino]-4-oxobutyl]amino]-2,2,4-trimethyl-5-oxopentanoic acid

5-[[1-carboxy-4-[2-[2-methyl-4-(2-methyl-5-oxohexan-2-yl)oxybutan-2-yl]oxyethylamino]-4-oxobutyl]amino]-2,2,4-trimethyl-5-oxopentanoic acid (PubChem CID 88944643) has the molecular formula C27H48N2O9 and a molecular weight of 544.69 g/mol. Its IUPAC name is 5-[[1-carboxy-4-[2-[2-methyl-4-(2-methyl-5-oxohexan-2-yl)oxybutan-2-yl]oxyethylamino]-4-oxobutyl]amino]-2,2,4-trimethyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[1-carboxy-4-[2-[2-methyl-4-(2-methyl-5-oxohexan-2-yl)oxybutan-2-yl]oxyethylamino]-4-oxobutyl]amino]-2,2,4-trimethyl-5-oxopentanoic acid
• PubChem CID: 88944643
• Molecular Formula: C27H48N2O9
• Molecular Weight: 544.69 g/mol
• Exact Mass: 544.34
• IUPAC Name: 5-[[1-carboxy-4-[2-[2-methyl-4-(2-methyl-5-oxohexan-2-yl)oxybutan-2-yl]oxyethylamino]-4-oxobutyl]amino]-2,2,4-trimethyl-5-oxopentanoic acid
• SMILES: CC(=O)CCC(C)(C)OCCC(C)(C)OCCNC(=O)CCC(NC(=O)C(C)CC(C)(C)C(=O)O)C(=O)O
• InChI: InChI=1S/C27H48N2O9/c1-18(17-25(3,4)24(35)36)22(32)29-20(23(33)34)9-10-21(31)28-14-16-38-27(7,8)13-15-37-26(5,6)12-11-19(2)30/h18,20H,9-17H2,1-8H3,(H,28,31)(H,29,32)(H,33,34)(H,35,36)
• InChIKey: PDUNBUKQFJEFNT-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 168.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.69
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[1-carboxy-4-[2-[2-methyl-4-(2-methyl-5-oxohexan-2-yl)oxybutan-2-yl]oxyethylamino]-4-oxobutyl]amino]-2,2,4-trimethyl-5-oxopentanoic acid?

The IUPAC name of 5-[[1-carboxy-4-[2-[2-methyl-4-(2-methyl-5-oxohexan-2-yl)oxybutan-2-yl]oxyethylamino]-4-oxobutyl]amino]-2,2,4-trimethyl-5-oxopentanoic acid (CID 88944643) is 5-[[1-carboxy-4-[2-[2-methyl-4-(2-methyl-5-oxohexan-2-yl)oxybutan-2-yl]oxyethylamino]-4-oxobutyl]amino]-2,2,4-trimethyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[[1-carboxy-4-[2-[2-methyl-4-(2-methyl-5-oxohexan-2-yl)oxybutan-2-yl]oxyethylamino]-4-oxobutyl]amino]-2,2,4-trimethyl-5-oxopentanoic acid?

The canonical SMILES for 5-[[1-carboxy-4-[2-[2-methyl-4-(2-methyl-5-oxohexan-2-yl)oxybutan-2-yl]oxyethylamino]-4-oxobutyl]amino]-2,2,4-trimethyl-5-oxopentanoic acid is CC(=O)CCC(C)(C)OCCC(C)(C)OCCNC(=O)CCC(NC(=O)C(C)CC(C)(C)C(=O)O)C(=O)O.

What is the InChIKey of 5-[[1-carboxy-4-[2-[2-methyl-4-(2-methyl-5-oxohexan-2-yl)oxybutan-2-yl]oxyethylamino]-4-oxobutyl]amino]-2,2,4-trimethyl-5-oxopentanoic acid?

The InChIKey is PDUNBUKQFJEFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N2O9/c1-18(17-25(3,4)24(35)36)22(32)29-20(23(33)34)9-10-21(31)28-14-16-38-27(7,8)13-15-37-26(5,6)12-11-19(2)30/h18,20H,9-17H2,1-8H3,(H,28,31)(H,29,32)(H,33,34)(H,35,36).

What are the key properties of 5-[[1-carboxy-4-[2-[2-methyl-4-(2-methyl-5-oxohexan-2-yl)oxybutan-2-yl]oxyethylamino]-4-oxobutyl]amino]-2,2,4-trimethyl-5-oxopentanoic acid?

5-[[1-carboxy-4-[2-[2-methyl-4-(2-methyl-5-oxohexan-2-yl)oxybutan-2-yl]oxyethylamino]-4-oxobutyl]amino]-2,2,4-trimethyl-5-oxopentanoic acid has a molecular weight of 544.69 g/mol, XLogP of 2.94, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-carboxy-4-[2-[2-methyl-4-(2-methyl-5-oxohexan-2-yl)oxybutan-2-yl]oxyethylamino]-4-oxobutyl]amino]-2,2,4-trimethyl-5-oxopentanoic acid is sourced from PubChem (CID 88944643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).