4-[3-[2-[2-[3-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]propanoylamino]ethoxy]ethoxy]propanoylamino]cyclohexane-1-carboxylic acid

C28H41N5O8 — CID 169158355

About 4-[3-[2-[2-[3-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]propanoylamino]ethoxy]ethoxy]propanoylamino]cyclohexane-1-carboxylic acid

4-[3-[2-[2-[3-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]propanoylamino]ethoxy]ethoxy]propanoylamino]cyclohexane-1-carboxylic acid (PubChem CID 169158355) has the molecular formula C28H41N5O8 and a molecular weight of 575.66 g/mol. Its IUPAC name is 4-[3-[2-[2-[3-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]propanoylamino]ethoxy]ethoxy]propanoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[2-[2-[3-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]propanoylamino]ethoxy]ethoxy]propanoylamino]cyclohexane-1-carboxylic acid
• PubChem CID: 169158355
• Molecular Formula: C28H41N5O8
• Molecular Weight: 575.66 g/mol
• Exact Mass: 575.30
• IUPAC Name: 4-[3-[2-[2-[3-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]propanoylamino]ethoxy]ethoxy]propanoylamino]cyclohexane-1-carboxylic acid
• SMILES: CN1C(=O)C[C@H](C(=O)NCCC(=O)NCCOCCOCCC(=O)NC2CCC(C(=O)O)CC2)[C@H]1c1cccnc1
• InChI: InChI=1S/C28H41N5O8/c1-33-25(36)17-22(26(33)20-3-2-10-29-18-20)27(37)31-11-8-23(34)30-12-14-41-16-15-40-13-9-24(35)32-21-6-4-19(5-7-21)28(38)39/h2-3,10,18-19,21-22,26H,4-9,11-17H2,1H3,(H,30,34)(H,31,37)(H,32,35)(H,38,39)/t19?,21?,22-,26+/m0/s1
• InChIKey: GHKBVHWDCSRBBF-ZEKMXHKSSA-N
• XLogP: 0.41
• TPSA: 176.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.66
LogP ≤ 5	0.41
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-[3-[2-[2-[3-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]propanoylamino]ethoxy]ethoxy]propanoylamino]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[3-[2-[2-[3-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]propanoylamino]ethoxy]ethoxy]propanoylamino]cyclohexane-1-carboxylic acid (CID 169158355) is 4-[3-[2-[2-[3-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]propanoylamino]ethoxy]ethoxy]propanoylamino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[3-[2-[2-[3-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]propanoylamino]ethoxy]ethoxy]propanoylamino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[3-[2-[2-[3-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]propanoylamino]ethoxy]ethoxy]propanoylamino]cyclohexane-1-carboxylic acid is CN1C(=O)C[C@H](C(=O)NCCC(=O)NCCOCCOCCC(=O)NC2CCC(C(=O)O)CC2)[C@H]1c1cccnc1.

What is the InChIKey of 4-[3-[2-[2-[3-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]propanoylamino]ethoxy]ethoxy]propanoylamino]cyclohexane-1-carboxylic acid?

The InChIKey is GHKBVHWDCSRBBF-ZEKMXHKSSA-N. The full InChI is InChI=1S/C28H41N5O8/c1-33-25(36)17-22(26(33)20-3-2-10-29-18-20)27(37)31-11-8-23(34)30-12-14-41-16-15-40-13-9-24(35)32-21-6-4-19(5-7-21)28(38)39/h2-3,10,18-19,21-22,26H,4-9,11-17H2,1H3,(H,30,34)(H,31,37)(H,32,35)(H,38,39)/t19?,21?,22-,26+/m0/s1.

What are the key properties of 4-[3-[2-[2-[3-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]propanoylamino]ethoxy]ethoxy]propanoylamino]cyclohexane-1-carboxylic acid?

4-[3-[2-[2-[3-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]propanoylamino]ethoxy]ethoxy]propanoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 575.66 g/mol, XLogP of 0.41, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[2-[3-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]propanoylamino]ethoxy]ethoxy]propanoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 169158355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).