4-[4-[[2-[2-[(4-methyl-(512C,414N)1,4-diazinan-1-yl)methyl]pyrrolidin-1-yl]acetyl]amino]butanoylamino]butanoic acid

C20H37N5O4 — CID 129148249

About 4-[4-[[2-[2-[(4-methyl-(512C,414N)1,4-diazinan-1-yl)methyl]pyrrolidin-1-yl]acetyl]amino]butanoylamino]butanoic acid

4-[4-[[2-[2-[(4-methyl-(512C,414N)1,4-diazinan-1-yl)methyl]pyrrolidin-1-yl]acetyl]amino]butanoylamino]butanoic acid (PubChem CID 129148249) has the molecular formula C20H37N5O4 and a molecular weight of 411.53 g/mol. Its IUPAC name is 4-[4-[[2-[2-[(4-methyl-(512C,414N)1,4-diazinan-1-yl)methyl]pyrrolidin-1-yl]acetyl]amino]butanoylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-[[2-[2-[(4-methyl-(512C,414N)1,4-diazinan-1-yl)methyl]pyrrolidin-1-yl]acetyl]amino]butanoylamino]butanoic acid
• PubChem CID: 129148249
• Molecular Formula: C20H37N5O4
• Molecular Weight: 411.53 g/mol
• Exact Mass: 411.28
• IUPAC Name: 4-[4-[[2-[2-[(4-methyl-(512C,414N)1,4-diazinan-1-yl)methyl]pyrrolidin-1-yl]acetyl]amino]butanoylamino]butanoic acid
• SMILES: C[14N]1CCN(CC2CCCN2CC(=O)NCCCC(=O)NCCCC(=O)O)C[12CH2]1
• InChI: InChI=1S/C20H37N5O4/c1-23-11-13-24(14-12-23)15-17-5-4-10-25(17)16-19(27)22-8-2-6-18(26)21-9-3-7-20(28)29/h17H,2-16H2,1H3,(H,21,26)(H,22,27)(H,28,29)/i11+0,23+0
• InChIKey: KKVRBWPRUJGERS-DKRPYUJVSA-N
• XLogP: -0.42
• TPSA: 105.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.53
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[2-[(4-methyl-(512C,414N)1,4-diazinan-1-yl)methyl]pyrrolidin-1-yl]acetyl]amino]butanoylamino]butanoic acid?

The IUPAC name of 4-[4-[[2-[2-[(4-methyl-(512C,414N)1,4-diazinan-1-yl)methyl]pyrrolidin-1-yl]acetyl]amino]butanoylamino]butanoic acid (CID 129148249) is 4-[4-[[2-[2-[(4-methyl-(512C,414N)1,4-diazinan-1-yl)methyl]pyrrolidin-1-yl]acetyl]amino]butanoylamino]butanoic acid.

What is the SMILES notation for 4-[4-[[2-[2-[(4-methyl-(512C,414N)1,4-diazinan-1-yl)methyl]pyrrolidin-1-yl]acetyl]amino]butanoylamino]butanoic acid?

The canonical SMILES for 4-[4-[[2-[2-[(4-methyl-(512C,414N)1,4-diazinan-1-yl)methyl]pyrrolidin-1-yl]acetyl]amino]butanoylamino]butanoic acid is C[14N]1CCN(CC2CCCN2CC(=O)NCCCC(=O)NCCCC(=O)O)C[12CH2]1.

What is the InChIKey of 4-[4-[[2-[2-[(4-methyl-(512C,414N)1,4-diazinan-1-yl)methyl]pyrrolidin-1-yl]acetyl]amino]butanoylamino]butanoic acid?

The InChIKey is KKVRBWPRUJGERS-DKRPYUJVSA-N. The full InChI is InChI=1S/C20H37N5O4/c1-23-11-13-24(14-12-23)15-17-5-4-10-25(17)16-19(27)22-8-2-6-18(26)21-9-3-7-20(28)29/h17H,2-16H2,1H3,(H,21,26)(H,22,27)(H,28,29)/i11+0,23+0.

What are the key properties of 4-[4-[[2-[2-[(4-methyl-(512C,414N)1,4-diazinan-1-yl)methyl]pyrrolidin-1-yl]acetyl]amino]butanoylamino]butanoic acid?

4-[4-[[2-[2-[(4-methyl-(512C,414N)1,4-diazinan-1-yl)methyl]pyrrolidin-1-yl]acetyl]amino]butanoylamino]butanoic acid has a molecular weight of 411.53 g/mol, XLogP of -0.42, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-[2-[(4-methyl-(512C,414N)1,4-diazinan-1-yl)methyl]pyrrolidin-1-yl]acetyl]amino]butanoylamino]butanoic acid is sourced from PubChem (CID 129148249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).