4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-[[2-(methoxycarbonylamino)acetyl]amino]butanoic acid;propane

C26H47N5O6 — CID 176961920

About 4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-[[2-(methoxycarbonylamino)acetyl]amino]butanoic acid;propane

4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-[[2-(methoxycarbonylamino)acetyl]amino]butanoic acid;propane (PubChem CID 176961920) has the molecular formula C26H47N5O6 and a molecular weight of 525.69 g/mol. Its IUPAC name is 4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-[[2-(methoxycarbonylamino)acetyl]amino]butanoic acid;propane.

Molecular Properties

• Compound Name: 4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-[[2-(methoxycarbonylamino)acetyl]amino]butanoic acid;propane
• PubChem CID: 176961920
• Molecular Formula: C26H47N5O6
• Molecular Weight: 525.69 g/mol
• Exact Mass: 525.35
• IUPAC Name: 4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-[[2-(methoxycarbonylamino)acetyl]amino]butanoic acid;propane
• SMILES: CCC.CCc1ccc(CCCCN(CCOC)CCC(NC(=O)CNC(=O)OC)C(=O)O)nc1NC
• InChI: InChI=1S/C23H39N5O6.C3H8/c1-5-17-9-10-18(26-21(17)24-2)8-6-7-12-28(14-15-33-3)13-11-19(22(30)31)27-20(29)16-25-23(32)34-4;1-3-2/h9-10,19H,5-8,11-16H2,1-4H3,(H,24,26)(H,25,32)(H,27,29)(H,30,31);3H2,1-2H3
• InChIKey: GPYDVLDEXBXSDY-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 142.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.69
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-[[2-(methoxycarbonylamino)acetyl]amino]butanoic acid;propane?

The IUPAC name of 4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-[[2-(methoxycarbonylamino)acetyl]amino]butanoic acid;propane (CID 176961920) is 4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-[[2-(methoxycarbonylamino)acetyl]amino]butanoic acid;propane.

What is the SMILES notation for 4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-[[2-(methoxycarbonylamino)acetyl]amino]butanoic acid;propane?

The canonical SMILES for 4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-[[2-(methoxycarbonylamino)acetyl]amino]butanoic acid;propane is CCC.CCc1ccc(CCCCN(CCOC)CCC(NC(=O)CNC(=O)OC)C(=O)O)nc1NC.

What is the InChIKey of 4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-[[2-(methoxycarbonylamino)acetyl]amino]butanoic acid;propane?

The InChIKey is GPYDVLDEXBXSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O6.C3H8/c1-5-17-9-10-18(26-21(17)24-2)8-6-7-12-28(14-15-33-3)13-11-19(22(30)31)27-20(29)16-25-23(32)34-4;1-3-2/h9-10,19H,5-8,11-16H2,1-4H3,(H,24,26)(H,25,32)(H,27,29)(H,30,31);3H2,1-2H3.

What are the key properties of 4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-[[2-(methoxycarbonylamino)acetyl]amino]butanoic acid;propane?

4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-[[2-(methoxycarbonylamino)acetyl]amino]butanoic acid;propane has a molecular weight of 525.69 g/mol, XLogP of 2.69, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-[[2-(methoxycarbonylamino)acetyl]amino]butanoic acid;propane is sourced from PubChem (CID 176961920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).