(2,5-dioxocyclopentyl) 2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

C33H56N4O10 — CID 170690388

About (2,5-dioxocyclopentyl) 2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

(2,5-dioxocyclopentyl) 2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 170690388) has the molecular formula C33H56N4O10 and a molecular weight of 668.83 g/mol. Its IUPAC name is (2,5-dioxocyclopentyl) 2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

• Compound Name: (2,5-dioxocyclopentyl) 2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• PubChem CID: 170690388
• Molecular Formula: C33H56N4O10
• Molecular Weight: 668.83 g/mol
• Exact Mass: 668.40
• IUPAC Name: (2,5-dioxocyclopentyl) 2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• SMILES: CC(C)(C)OC(=O)CN1CCN(CC(=O)OC2C(=O)CCC2=O)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C33H56N4O10/c1-31(2,3)45-27(41)21-35-14-12-34(20-26(40)44-30-24(38)10-11-25(30)39)13-15-36(22-28(42)46-32(4,5)6)17-19-37(18-16-35)23-29(43)47-33(7,8)9/h30H,10-23H2,1-9H3
• InChIKey: GUAWBYKMTLIOMB-UHFFFAOYSA-N
• XLogP: 1.08
• TPSA: 152.30 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.83
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxocyclopentyl) 2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The IUPAC name of (2,5-dioxocyclopentyl) 2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 170690388) is (2,5-dioxocyclopentyl) 2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

What is the SMILES notation for (2,5-dioxocyclopentyl) 2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The canonical SMILES for (2,5-dioxocyclopentyl) 2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is CC(C)(C)OC(=O)CN1CCN(CC(=O)OC2C(=O)CCC2=O)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1.

What is the InChIKey of (2,5-dioxocyclopentyl) 2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The InChIKey is GUAWBYKMTLIOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56N4O10/c1-31(2,3)45-27(41)21-35-14-12-34(20-26(40)44-30-24(38)10-11-25(30)39)13-15-36(22-28(42)46-32(4,5)6)17-19-37(18-16-35)23-29(43)47-33(7,8)9/h30H,10-23H2,1-9H3.

What are the key properties of (2,5-dioxocyclopentyl) 2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

(2,5-dioxocyclopentyl) 2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 668.83 g/mol, XLogP of 1.08, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxocyclopentyl) 2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 170690388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).