5-[[5-[[1-amino-6-[[4-(3-methylpentylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-5-oxopentyl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid

C34H55N5O8 — CID 91567757

About 5-[[5-[[1-amino-6-[[4-(3-methylpentylamino)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-(3-methylpentylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-5-oxopentyl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid (PubChem CID 91567757) has the molecular formula C34H55N5O8 and a molecular weight of 661.84 g/mol. Its IUPAC name is 5-[[5-[[1-amino-6-[[4-(3-methylpentylamino)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-(3-methylpentylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-5-oxopentyl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid
• PubChem CID: 91567757
• Molecular Formula: C34H55N5O8
• Molecular Weight: 661.84 g/mol
• Exact Mass: 661.41
• IUPAC Name: 5-[[5-[[1-amino-6-[[4-(3-methylpentylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-5-oxopentyl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid
• SMILES: CCC(C)CCNc1ccc(C(=O)NCCCCC(NC(=O)CCCC(NC(=O)C(C)(C)CC(C)(C)C(=O)O)C(=O)O)C(N)=O)cc1
• InChI: InChI=1S/C34H55N5O8/c1-7-22(2)18-20-36-24-16-14-23(15-17-24)29(42)37-19-9-8-11-25(28(35)41)38-27(40)13-10-12-26(30(43)44)39-31(45)33(3,4)21-34(5,6)32(46)47/h14-17,22,25-26,36H,7-13,18-21H2,1-6H3,(H2,35,41)(H,37,42)(H,38,40)(H,39,45)(H,43,44)(H,46,47)
• InChIKey: ZUBMVIKRUUOXHD-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 217.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.84
LogP ≤ 5	3.67
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-(3-methylpentylamino)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-(3-methylpentylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-5-oxopentyl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid (CID 91567757) is 5-[[5-[[1-amino-6-[[4-(3-methylpentylamino)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-(3-methylpentylamino)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-(3-methylpentylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-5-oxopentyl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid is CCC(C)CCNc1ccc(C(=O)NCCCCC(NC(=O)CCCC(NC(=O)C(C)(C)CC(C)(C)C(=O)O)C(=O)O)C(N)=O)cc1.

What is the InChIKey of 5-[[5-[[1-amino-6-[[4-(3-methylpentylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-5-oxopentyl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid?

The InChIKey is ZUBMVIKRUUOXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H55N5O8/c1-7-22(2)18-20-36-24-16-14-23(15-17-24)29(42)37-19-9-8-11-25(28(35)41)38-27(40)13-10-12-26(30(43)44)39-31(45)33(3,4)21-34(5,6)32(46)47/h14-17,22,25-26,36H,7-13,18-21H2,1-6H3,(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-(3-methylpentylamino)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-(3-methylpentylamino)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 661.84 g/mol, XLogP of 3.67, 23 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-(3-methylpentylamino)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 91567757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).