2-[[3-[[2-amino-4-[3-(dimethylamino)propylamino]-4-oxobutanoyl]amino]-4-[3-(dimethylamino)propylamino]-4-oxobutanoyl]amino]butanedioic acid

C22H41N7O8 — CID 16755677

About 2-[[3-[[2-amino-4-[3-(dimethylamino)propylamino]-4-oxobutanoyl]amino]-4-[3-(dimethylamino)propylamino]-4-oxobutanoyl]amino]butanedioic acid

2-[[3-[[2-amino-4-[3-(dimethylamino)propylamino]-4-oxobutanoyl]amino]-4-[3-(dimethylamino)propylamino]-4-oxobutanoyl]amino]butanedioic acid (PubChem CID 16755677) has the molecular formula C22H41N7O8 and a molecular weight of 531.61 g/mol. Its IUPAC name is 2-[[3-[[2-amino-4-[3-(dimethylamino)propylamino]-4-oxobutanoyl]amino]-4-[3-(dimethylamino)propylamino]-4-oxobutanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[3-[[2-amino-4-[3-(dimethylamino)propylamino]-4-oxobutanoyl]amino]-4-[3-(dimethylamino)propylamino]-4-oxobutanoyl]amino]butanedioic acid
• PubChem CID: 16755677
• Molecular Formula: C22H41N7O8
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.30
• IUPAC Name: 2-[[3-[[2-amino-4-[3-(dimethylamino)propylamino]-4-oxobutanoyl]amino]-4-[3-(dimethylamino)propylamino]-4-oxobutanoyl]amino]butanedioic acid
• SMILES: CN(C)CCCNC(=O)CC(N)C(=O)NC(CC(=O)NC(CC(=O)O)C(=O)O)C(=O)NCCCN(C)C
• InChI: InChI=1S/C22H41N7O8/c1-28(2)9-5-7-24-17(30)11-14(23)20(34)27-15(21(35)25-8-6-10-29(3)4)12-18(31)26-16(22(36)37)13-19(32)33/h14-16H,5-13,23H2,1-4H3,(H,24,30)(H,25,35)(H,26,31)(H,27,34)(H,32,33)(H,36,37)
• InChIKey: YLBQGYJRHVEOAO-UHFFFAOYSA-N
• XLogP: -3.24
• TPSA: 223.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	-3.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-amino-4-[3-(dimethylamino)propylamino]-4-oxobutanoyl]amino]-4-[3-(dimethylamino)propylamino]-4-oxobutanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[3-[[2-amino-4-[3-(dimethylamino)propylamino]-4-oxobutanoyl]amino]-4-[3-(dimethylamino)propylamino]-4-oxobutanoyl]amino]butanedioic acid (CID 16755677) is 2-[[3-[[2-amino-4-[3-(dimethylamino)propylamino]-4-oxobutanoyl]amino]-4-[3-(dimethylamino)propylamino]-4-oxobutanoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[3-[[2-amino-4-[3-(dimethylamino)propylamino]-4-oxobutanoyl]amino]-4-[3-(dimethylamino)propylamino]-4-oxobutanoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[3-[[2-amino-4-[3-(dimethylamino)propylamino]-4-oxobutanoyl]amino]-4-[3-(dimethylamino)propylamino]-4-oxobutanoyl]amino]butanedioic acid is CN(C)CCCNC(=O)CC(N)C(=O)NC(CC(=O)NC(CC(=O)O)C(=O)O)C(=O)NCCCN(C)C.

What is the InChIKey of 2-[[3-[[2-amino-4-[3-(dimethylamino)propylamino]-4-oxobutanoyl]amino]-4-[3-(dimethylamino)propylamino]-4-oxobutanoyl]amino]butanedioic acid?

The InChIKey is YLBQGYJRHVEOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N7O8/c1-28(2)9-5-7-24-17(30)11-14(23)20(34)27-15(21(35)25-8-6-10-29(3)4)12-18(31)26-16(22(36)37)13-19(32)33/h14-16H,5-13,23H2,1-4H3,(H,24,30)(H,25,35)(H,26,31)(H,27,34)(H,32,33)(H,36,37).

What are the key properties of 2-[[3-[[2-amino-4-[3-(dimethylamino)propylamino]-4-oxobutanoyl]amino]-4-[3-(dimethylamino)propylamino]-4-oxobutanoyl]amino]butanedioic acid?

2-[[3-[[2-amino-4-[3-(dimethylamino)propylamino]-4-oxobutanoyl]amino]-4-[3-(dimethylamino)propylamino]-4-oxobutanoyl]amino]butanedioic acid has a molecular weight of 531.61 g/mol, XLogP of -3.24, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[2-amino-4-[3-(dimethylamino)propylamino]-4-oxobutanoyl]amino]-4-[3-(dimethylamino)propylamino]-4-oxobutanoyl]amino]butanedioic acid is sourced from PubChem (CID 16755677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).