2-amino-2-[[1-[3-[2-[2-[3-[2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]methylsulfanyl]acetic acid

C30H52N6O14S — CID 126653642

About 2-amino-2-[[1-[3-[2-[2-[3-[2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]methylsulfanyl]acetic acid

2-amino-2-[[1-[3-[2-[2-[3-[2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]methylsulfanyl]acetic acid (PubChem CID 126653642) has the molecular formula C30H52N6O14S and a molecular weight of 752.84 g/mol. Its IUPAC name is 2-amino-2-[[1-[3-[2-[2-[3-[2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]methylsulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-amino-2-[[1-[3-[2-[2-[3-[2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]methylsulfanyl]acetic acid
• PubChem CID: 126653642
• Molecular Formula: C30H52N6O14S
• Molecular Weight: 752.84 g/mol
• Exact Mass: 752.33
• IUPAC Name: 2-amino-2-[[1-[3-[2-[2-[3-[2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]methylsulfanyl]acetic acid
• SMILES: CCC(CO)OC(COC(=O)NCCC(=O)NCCNC(=O)CCOCCOCCNC(=O)CCN1C(=O)CC(CSC(N)C(=O)O)C1=O)OC
• InChI: InChI=1S/C30H52N6O14S/c1-3-21(17-37)50-26(46-2)18-49-30(45)35-7-4-22(38)32-8-9-33-24(40)6-12-47-14-15-48-13-10-34-23(39)5-11-36-25(41)16-20(28(36)42)19-51-27(31)29(43)44/h20-21,26-27,37H,3-19,31H2,1-2H3,(H,32,38)(H,33,40)(H,34,39)(H,35,45)(H,43,44)
• InChIKey: ZPWPDLFHJSCCSL-UHFFFAOYSA-N
• XLogP: -2.50
• TPSA: 283.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.84
LogP ≤ 5	-2.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[[1-[3-[2-[2-[3-[2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]methylsulfanyl]acetic acid?

The IUPAC name of 2-amino-2-[[1-[3-[2-[2-[3-[2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]methylsulfanyl]acetic acid (CID 126653642) is 2-amino-2-[[1-[3-[2-[2-[3-[2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]methylsulfanyl]acetic acid.

What is the SMILES notation for 2-amino-2-[[1-[3-[2-[2-[3-[2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]methylsulfanyl]acetic acid?

The canonical SMILES for 2-amino-2-[[1-[3-[2-[2-[3-[2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]methylsulfanyl]acetic acid is CCC(CO)OC(COC(=O)NCCC(=O)NCCNC(=O)CCOCCOCCNC(=O)CCN1C(=O)CC(CSC(N)C(=O)O)C1=O)OC.

What is the InChIKey of 2-amino-2-[[1-[3-[2-[2-[3-[2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]methylsulfanyl]acetic acid?

The InChIKey is ZPWPDLFHJSCCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N6O14S/c1-3-21(17-37)50-26(46-2)18-49-30(45)35-7-4-22(38)32-8-9-33-24(40)6-12-47-14-15-48-13-10-34-23(39)5-11-36-25(41)16-20(28(36)42)19-51-27(31)29(43)44/h20-21,26-27,37H,3-19,31H2,1-2H3,(H,32,38)(H,33,40)(H,34,39)(H,35,45)(H,43,44).

What are the key properties of 2-amino-2-[[1-[3-[2-[2-[3-[2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]methylsulfanyl]acetic acid?

2-amino-2-[[1-[3-[2-[2-[3-[2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]methylsulfanyl]acetic acid has a molecular weight of 752.84 g/mol, XLogP of -2.50, 29 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-[[1-[3-[2-[2-[3-[2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]methylsulfanyl]acetic acid is sourced from PubChem (CID 126653642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).