5-[[5-[[1-amino-6-[[4-(2-cyclobutylethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-5-oxopentyl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid

C34H53N5O8 — CID 90853661

About 5-[[5-[[1-amino-6-[[4-(2-cyclobutylethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-5-oxopentyl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid

5-[[5-[[1-amino-6-[[4-(2-cyclobutylethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-5-oxopentyl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid (PubChem CID 90853661) has the molecular formula C34H53N5O8 and a molecular weight of 659.83 g/mol. Its IUPAC name is 5-[[5-[[1-amino-6-[[4-(2-cyclobutylethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-5-oxopentyl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[5-[[1-amino-6-[[4-(2-cyclobutylethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-5-oxopentyl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid
• PubChem CID: 90853661
• Molecular Formula: C34H53N5O8
• Molecular Weight: 659.83 g/mol
• Exact Mass: 659.39
• IUPAC Name: 5-[[5-[[1-amino-6-[[4-(2-cyclobutylethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-5-oxopentyl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid
• SMILES: CC(C)(CC(C)(C)C(=O)NC(CCCC(=O)NC(CCCCNC(=O)c1ccc(NCCC2CCC2)cc1)C(N)=O)C(=O)O)C(=O)O
• InChI: InChI=1S/C34H53N5O8/c1-33(2,21-34(3,4)32(46)47)31(45)39-26(30(43)44)12-8-13-27(40)38-25(28(35)41)11-5-6-19-37-29(42)23-14-16-24(17-15-23)36-20-18-22-9-7-10-22/h14-17,22,25-26,36H,5-13,18-21H2,1-4H3,(H2,35,41)(H,37,42)(H,38,40)(H,39,45)(H,43,44)(H,46,47)
• InChIKey: WHDOQKZWYYMTET-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 217.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.83
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	7
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-[[5-[[1-amino-6-[[4-(2-cyclobutylethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-5-oxopentyl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid?

The IUPAC name of 5-[[5-[[1-amino-6-[[4-(2-cyclobutylethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-5-oxopentyl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid (CID 90853661) is 5-[[5-[[1-amino-6-[[4-(2-cyclobutylethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-5-oxopentyl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[[5-[[1-amino-6-[[4-(2-cyclobutylethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-5-oxopentyl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid?

The canonical SMILES for 5-[[5-[[1-amino-6-[[4-(2-cyclobutylethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-5-oxopentyl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid is CC(C)(CC(C)(C)C(=O)NC(CCCC(=O)NC(CCCCNC(=O)c1ccc(NCCC2CCC2)cc1)C(N)=O)C(=O)O)C(=O)O.

What is the InChIKey of 5-[[5-[[1-amino-6-[[4-(2-cyclobutylethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-5-oxopentyl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid?

The InChIKey is WHDOQKZWYYMTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53N5O8/c1-33(2,21-34(3,4)32(46)47)31(45)39-26(30(43)44)12-8-13-27(40)38-25(28(35)41)11-5-6-19-37-29(42)23-14-16-24(17-15-23)36-20-18-22-9-7-10-22/h14-17,22,25-26,36H,5-13,18-21H2,1-4H3,(H2,35,41)(H,37,42)(H,38,40)(H,39,45)(H,43,44)(H,46,47).

What are the key properties of 5-[[5-[[1-amino-6-[[4-(2-cyclobutylethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-5-oxopentyl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid?

5-[[5-[[1-amino-6-[[4-(2-cyclobutylethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-5-oxopentyl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid has a molecular weight of 659.83 g/mol, XLogP of 3.43, 22 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[[1-amino-6-[[4-(2-cyclobutylethylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-5-oxopentyl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid is sourced from PubChem (CID 90853661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).