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

C39H67N7O19 — CID 134573878

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

3-[3-[3-[3-(2-carboxyethylamino)-3-oxopropoxy]-2-[[3-(2-carboxyethylamino)-3-oxopropoxy]methyl]-2-[[2-[[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetyl]amino]propoxy]propanoylamino]propanoic acid (PubChem CID 134573878) has the molecular formula C39H67N7O19 and a molecular weight of 937.99 g/mol. Its IUPAC name is 3-[3-[3-[3-(2-carboxyethylamino)-3-oxopropoxy]-2-[[3-(2-carboxyethylamino)-3-oxopropoxy]methyl]-2-[[2-[[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetyl]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-[[2-[[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetyl]amino]propoxy]propanoylamino]propanoic acid
• PubChem CID: 134573878
• Molecular Formula: C39H67N7O19
• Molecular Weight: 937.99 g/mol
• Exact Mass: 937.45
• IUPAC Name: 3-[3-[3-[3-(2-carboxyethylamino)-3-oxopropoxy]-2-[[3-(2-carboxyethylamino)-3-oxopropoxy]methyl]-2-[[2-[[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetyl]amino]propoxy]propanoylamino]propanoic acid
• SMILES: CC(C)(C)OC(=O)NCCOCCOCCNC(=O)CCC(=O)NCC(=O)NC(COCCC(=O)NCCC(=O)O)(COCCC(=O)NCCC(=O)O)COCCC(=O)NCCC(=O)O
• InChI: InChI=1S/C39H67N7O19/c1-38(2,3)65-37(59)44-16-21-61-23-22-60-20-15-43-28(47)4-5-29(48)45-24-33(52)46-39(25-62-17-9-30(49)40-12-6-34(53)54,26-63-18-10-31(50)41-13-7-35(55)56)27-64-19-11-32(51)42-14-8-36(57)58/h4-27H2,1-3H3,(H,40,49)(H,41,50)(H,42,51)(H,43,47)(H,44,59)(H,45,48)(H,46,52)(H,53,54)(H,55,56)(H,57,58)
• InChIKey: RWVLDJFNTFEVPX-UHFFFAOYSA-N
• XLogP: -2.60
• TPSA: 370.98 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 39
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.99
LogP ≤ 5	-2.60
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

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-[[2-[[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetyl]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-[[2-[[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetyl]amino]propoxy]propanoylamino]propanoic acid (CID 134573878) is 3-[3-[3-[3-(2-carboxyethylamino)-3-oxopropoxy]-2-[[3-(2-carboxyethylamino)-3-oxopropoxy]methyl]-2-[[2-[[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetyl]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-[[2-[[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetyl]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-[[2-[[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetyl]amino]propoxy]propanoylamino]propanoic acid is CC(C)(C)OC(=O)NCCOCCOCCNC(=O)CCC(=O)NCC(=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-[[2-[[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetyl]amino]propoxy]propanoylamino]propanoic acid?

The InChIKey is RWVLDJFNTFEVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H67N7O19/c1-38(2,3)65-37(59)44-16-21-61-23-22-60-20-15-43-28(47)4-5-29(48)45-24-33(52)46-39(25-62-17-9-30(49)40-12-6-34(53)54,26-63-18-10-31(50)41-13-7-35(55)56)27-64-19-11-32(51)42-14-8-36(57)58/h4-27H2,1-3H3,(H,40,49)(H,41,50)(H,42,51)(H,43,47)(H,44,59)(H,45,48)(H,46,52)(H,53,54)(H,55,56)(H,57,58).

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

3-[3-[3-[3-(2-carboxyethylamino)-3-oxopropoxy]-2-[[3-(2-carboxyethylamino)-3-oxopropoxy]methyl]-2-[[2-[[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetyl]amino]propoxy]propanoylamino]propanoic acid has a molecular weight of 937.99 g/mol, XLogP of -2.60, 39 rotatable bonds, 10 hydrogen bond donors, and 16 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-[[2-[[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetyl]amino]propoxy]propanoylamino]propanoic acid is sourced from PubChem (CID 134573878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).