5-[[4-[1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidin-2-yl]-2-benzyl-4-oxobutanoyl]amino]-N-methyl-4-oxooct-7-ynamide

C28H35N7O6 — CID 58291760

About 5-[[4-[1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidin-2-yl]-2-benzyl-4-oxobutanoyl]amino]-N-methyl-4-oxooct-7-ynamide

5-[[4-[1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidin-2-yl]-2-benzyl-4-oxobutanoyl]amino]-N-methyl-4-oxooct-7-ynamide (PubChem CID 58291760) has the molecular formula C28H35N7O6 and a molecular weight of 565.63 g/mol. Its IUPAC name is 5-[[4-[1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidin-2-yl]-2-benzyl-4-oxobutanoyl]amino]-N-methyl-4-oxooct-7-ynamide.

Molecular Properties

• Compound Name: 5-[[4-[1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidin-2-yl]-2-benzyl-4-oxobutanoyl]amino]-N-methyl-4-oxooct-7-ynamide
• PubChem CID: 58291760
• Molecular Formula: C28H35N7O6
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.26
• IUPAC Name: 5-[[4-[1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidin-2-yl]-2-benzyl-4-oxobutanoyl]amino]-N-methyl-4-oxooct-7-ynamide
• SMILES: C#CCC(NC(=O)C(CC(=O)C1CCCN1C(=O)CNC(=O)CN=[N+]=[N-])Cc1ccccc1)C(=O)CCC(=O)NC
• InChI: InChI=1S/C28H35N7O6/c1-3-8-21(23(36)12-13-25(38)30-2)33-28(41)20(15-19-9-5-4-6-10-19)16-24(37)22-11-7-14-35(22)27(40)18-31-26(39)17-32-34-29/h1,4-6,9-10,20-22H,7-8,11-18H2,2H3,(H,30,38)(H,31,39)(H,33,41)
• InChIKey: JDMZBZMIJSKBNQ-UHFFFAOYSA-N
• XLogP: 0.83
• TPSA: 190.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidin-2-yl]-2-benzyl-4-oxobutanoyl]amino]-N-methyl-4-oxooct-7-ynamide?

The IUPAC name of 5-[[4-[1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidin-2-yl]-2-benzyl-4-oxobutanoyl]amino]-N-methyl-4-oxooct-7-ynamide (CID 58291760) is 5-[[4-[1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidin-2-yl]-2-benzyl-4-oxobutanoyl]amino]-N-methyl-4-oxooct-7-ynamide.

What is the SMILES notation for 5-[[4-[1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidin-2-yl]-2-benzyl-4-oxobutanoyl]amino]-N-methyl-4-oxooct-7-ynamide?

The canonical SMILES for 5-[[4-[1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidin-2-yl]-2-benzyl-4-oxobutanoyl]amino]-N-methyl-4-oxooct-7-ynamide is C#CCC(NC(=O)C(CC(=O)C1CCCN1C(=O)CNC(=O)CN=[N+]=[N-])Cc1ccccc1)C(=O)CCC(=O)NC.

What is the InChIKey of 5-[[4-[1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidin-2-yl]-2-benzyl-4-oxobutanoyl]amino]-N-methyl-4-oxooct-7-ynamide?

The InChIKey is JDMZBZMIJSKBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O6/c1-3-8-21(23(36)12-13-25(38)30-2)33-28(41)20(15-19-9-5-4-6-10-19)16-24(37)22-11-7-14-35(22)27(40)18-31-26(39)17-32-34-29/h1,4-6,9-10,20-22H,7-8,11-18H2,2H3,(H,30,38)(H,31,39)(H,33,41).

What are the key properties of 5-[[4-[1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidin-2-yl]-2-benzyl-4-oxobutanoyl]amino]-N-methyl-4-oxooct-7-ynamide?

5-[[4-[1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidin-2-yl]-2-benzyl-4-oxobutanoyl]amino]-N-methyl-4-oxooct-7-ynamide has a molecular weight of 565.63 g/mol, XLogP of 0.83, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidin-2-yl]-2-benzyl-4-oxobutanoyl]amino]-N-methyl-4-oxooct-7-ynamide is sourced from PubChem (CID 58291760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).