3-[3-[3-[3-(2-carboxyethylamino)-3-oxopropoxy]-2-[[3-(2-carboxyethylamino)-3-oxopropoxy]methyl]-2-[[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]propanoylamino]propanoic acid

C37H64N6O18 — CID 134573905

About 3-[3-[3-[3-(2-carboxyethylamino)-3-oxopropoxy]-2-[[3-(2-carboxyethylamino)-3-oxopropoxy]methyl]-2-[[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]propanoylamino]propanoic acid

3-[3-[3-[3-(2-carboxyethylamino)-3-oxopropoxy]-2-[[3-(2-carboxyethylamino)-3-oxopropoxy]methyl]-2-[[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]propanoylamino]propanoic acid (PubChem CID 134573905) has the molecular formula C37H64N6O18 and a molecular weight of 880.94 g/mol. Its IUPAC name is 3-[3-[3-[3-(2-carboxyethylamino)-3-oxopropoxy]-2-[[3-(2-carboxyethylamino)-3-oxopropoxy]methyl]-2-[[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]propanoylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[3-[3-(2-carboxyethylamino)-3-oxopropoxy]-2-[[3-(2-carboxyethylamino)-3-oxopropoxy]methyl]-2-[[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]propanoylamino]propanoic acid
• PubChem CID: 134573905
• Molecular Formula: C37H64N6O18
• Molecular Weight: 880.94 g/mol
• Exact Mass: 880.43
• IUPAC Name: 3-[3-[3-[3-(2-carboxyethylamino)-3-oxopropoxy]-2-[[3-(2-carboxyethylamino)-3-oxopropoxy]methyl]-2-[[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]propanoylamino]propanoic acid
• SMILES: CC(C)(C)OC(=O)NCCOCCOCCNC(=O)CCC(=O)NC(COCCC(=O)NCCC(=O)O)(COCCC(=O)NCCC(=O)O)COCCC(=O)NCCC(=O)O
• InChI: InChI=1S/C37H64N6O18/c1-36(2,3)61-35(55)42-16-21-57-23-22-56-20-15-41-27(44)4-5-31(48)43-37(24-58-17-9-28(45)38-12-6-32(49)50,25-59-18-10-29(46)39-13-7-33(51)52)26-60-19-11-30(47)40-14-8-34(53)54/h4-26H2,1-3H3,(H,38,45)(H,39,46)(H,40,47)(H,41,44)(H,42,55)(H,43,48)(H,49,50)(H,51,52)(H,53,54)
• InChIKey: GEPVKVAIJNBPQJ-UHFFFAOYSA-N
• XLogP: -1.71
• TPSA: 341.88 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 37
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.94
LogP ≤ 5	-1.71
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[3-(2-carboxyethylamino)-3-oxopropoxy]-2-[[3-(2-carboxyethylamino)-3-oxopropoxy]methyl]-2-[[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]propanoylamino]propanoic acid?

The IUPAC name of 3-[3-[3-[3-(2-carboxyethylamino)-3-oxopropoxy]-2-[[3-(2-carboxyethylamino)-3-oxopropoxy]methyl]-2-[[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]propanoylamino]propanoic acid (CID 134573905) is 3-[3-[3-[3-(2-carboxyethylamino)-3-oxopropoxy]-2-[[3-(2-carboxyethylamino)-3-oxopropoxy]methyl]-2-[[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]propanoylamino]propanoic acid.

What is the SMILES notation for 3-[3-[3-[3-(2-carboxyethylamino)-3-oxopropoxy]-2-[[3-(2-carboxyethylamino)-3-oxopropoxy]methyl]-2-[[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]propanoylamino]propanoic acid?

The canonical SMILES for 3-[3-[3-[3-(2-carboxyethylamino)-3-oxopropoxy]-2-[[3-(2-carboxyethylamino)-3-oxopropoxy]methyl]-2-[[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]propanoylamino]propanoic acid is CC(C)(C)OC(=O)NCCOCCOCCNC(=O)CCC(=O)NC(COCCC(=O)NCCC(=O)O)(COCCC(=O)NCCC(=O)O)COCCC(=O)NCCC(=O)O.

What is the InChIKey of 3-[3-[3-[3-(2-carboxyethylamino)-3-oxopropoxy]-2-[[3-(2-carboxyethylamino)-3-oxopropoxy]methyl]-2-[[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]propanoylamino]propanoic acid?

The InChIKey is GEPVKVAIJNBPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H64N6O18/c1-36(2,3)61-35(55)42-16-21-57-23-22-56-20-15-41-27(44)4-5-31(48)43-37(24-58-17-9-28(45)38-12-6-32(49)50,25-59-18-10-29(46)39-13-7-33(51)52)26-60-19-11-30(47)40-14-8-34(53)54/h4-26H2,1-3H3,(H,38,45)(H,39,46)(H,40,47)(H,41,44)(H,42,55)(H,43,48)(H,49,50)(H,51,52)(H,53,54).

What are the key properties of 3-[3-[3-[3-(2-carboxyethylamino)-3-oxopropoxy]-2-[[3-(2-carboxyethylamino)-3-oxopropoxy]methyl]-2-[[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]propanoylamino]propanoic acid?

3-[3-[3-[3-(2-carboxyethylamino)-3-oxopropoxy]-2-[[3-(2-carboxyethylamino)-3-oxopropoxy]methyl]-2-[[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]propanoylamino]propanoic acid has a molecular weight of 880.94 g/mol, XLogP of -1.71, 37 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[3-(2-carboxyethylamino)-3-oxopropoxy]-2-[[3-(2-carboxyethylamino)-3-oxopropoxy]methyl]-2-[[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]propanoylamino]propanoic acid is sourced from PubChem (CID 134573905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).