6-[[4-[2-[2-[2-[2-[2-[2-[[4-(butylamino)-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2,2,4,4-tetramethyl-6-oxohexanoic acid

C35H63N5O13 — CID 178096811

About 6-[[4-[2-[2-[2-[2-[2-[2-[[4-(butylamino)-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2,2,4,4-tetramethyl-6-oxohexanoic acid

6-[[4-[2-[2-[2-[2-[2-[2-[[4-(butylamino)-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2,2,4,4-tetramethyl-6-oxohexanoic acid (PubChem CID 178096811) has the molecular formula C35H63N5O13 and a molecular weight of 761.91 g/mol. Its IUPAC name is 6-[[4-[2-[2-[2-[2-[2-[2-[[4-(butylamino)-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2,2,4,4-tetramethyl-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[[4-[2-[2-[2-[2-[2-[2-[[4-(butylamino)-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2,2,4,4-tetramethyl-6-oxohexanoic acid
• PubChem CID: 178096811
• Molecular Formula: C35H63N5O13
• Molecular Weight: 761.91 g/mol
• Exact Mass: 761.44
• IUPAC Name: 6-[[4-[2-[2-[2-[2-[2-[2-[[4-(butylamino)-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2,2,4,4-tetramethyl-6-oxohexanoic acid
• SMILES: CCCCNC(=O)CCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CC(C)(C)CC(C)(C)C(=O)O)C(=O)O
• InChI: InChI=1S/C35H63N5O13/c1-6-7-12-36-27(41)9-8-13-37-30(44)23-52-20-19-51-17-15-39-31(45)24-53-21-18-50-16-14-38-28(42)11-10-26(32(46)47)40-29(43)22-34(2,3)25-35(4,5)33(48)49/h26H,6-25H2,1-5H3,(H,36,41)(H,37,44)(H,38,42)(H,39,45)(H,40,43)(H,46,47)(H,48,49)
• InChIKey: NUIZZARTMGYPIU-UHFFFAOYSA-N
• XLogP: 0.36
• TPSA: 257.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 33
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.91
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	7
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 6-[[4-[2-[2-[2-[2-[2-[2-[[4-(butylamino)-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2,2,4,4-tetramethyl-6-oxohexanoic acid?

The IUPAC name of 6-[[4-[2-[2-[2-[2-[2-[2-[[4-(butylamino)-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2,2,4,4-tetramethyl-6-oxohexanoic acid (CID 178096811) is 6-[[4-[2-[2-[2-[2-[2-[2-[[4-(butylamino)-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2,2,4,4-tetramethyl-6-oxohexanoic acid.

What is the SMILES notation for 6-[[4-[2-[2-[2-[2-[2-[2-[[4-(butylamino)-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2,2,4,4-tetramethyl-6-oxohexanoic acid?

The canonical SMILES for 6-[[4-[2-[2-[2-[2-[2-[2-[[4-(butylamino)-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2,2,4,4-tetramethyl-6-oxohexanoic acid is CCCCNC(=O)CCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CC(C)(C)CC(C)(C)C(=O)O)C(=O)O.

What is the InChIKey of 6-[[4-[2-[2-[2-[2-[2-[2-[[4-(butylamino)-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2,2,4,4-tetramethyl-6-oxohexanoic acid?

The InChIKey is NUIZZARTMGYPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H63N5O13/c1-6-7-12-36-27(41)9-8-13-37-30(44)23-52-20-19-51-17-15-39-31(45)24-53-21-18-50-16-14-38-28(42)11-10-26(32(46)47)40-29(43)22-34(2,3)25-35(4,5)33(48)49/h26H,6-25H2,1-5H3,(H,36,41)(H,37,44)(H,38,42)(H,39,45)(H,40,43)(H,46,47)(H,48,49).

What are the key properties of 6-[[4-[2-[2-[2-[2-[2-[2-[[4-(butylamino)-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2,2,4,4-tetramethyl-6-oxohexanoic acid?

6-[[4-[2-[2-[2-[2-[2-[2-[[4-(butylamino)-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2,2,4,4-tetramethyl-6-oxohexanoic acid has a molecular weight of 761.91 g/mol, XLogP of 0.36, 33 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[2-[2-[2-[2-[2-[2-[[4-(butylamino)-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2,2,4,4-tetramethyl-6-oxohexanoic acid is sourced from PubChem (CID 178096811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).