N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]-2-[2-[4-oxo-5-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentoxy]ethoxy]acetamide

C33H59N5O10 — CID 158842162

About N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]-2-[2-[4-oxo-5-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentoxy]ethoxy]acetamide

N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]-2-[2-[4-oxo-5-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentoxy]ethoxy]acetamide (PubChem CID 158842162) has the molecular formula C33H59N5O10 and a molecular weight of 685.86 g/mol. Its IUPAC name is N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]-2-[2-[4-oxo-5-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentoxy]ethoxy]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]-2-[2-[4-oxo-5-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentoxy]ethoxy]acetamide
• PubChem CID: 158842162
• Molecular Formula: C33H59N5O10
• Molecular Weight: 685.86 g/mol
• Exact Mass: 685.43
• IUPAC Name: N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]-2-[2-[4-oxo-5-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentoxy]ethoxy]acetamide
• SMILES: CC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CN1CCN(CC(C)=O)CCN(CC(C)=O)CCN(CC(C)=O)CC1
• InChI: InChI=1S/C33H59N5O10/c1-28(39)22-35-8-10-36(23-29(2)40)12-14-38(15-13-37(11-9-35)24-30(3)41)25-32(43)6-5-16-45-18-21-48-27-33(44)34-7-17-46-19-20-47-26-31(4)42/h5-27H2,1-4H3,(H,34,44)
• InChIKey: UNPQZWSIDFNSFB-UHFFFAOYSA-N
• XLogP: -0.90
• TPSA: 164.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.86
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]-2-[2-[4-oxo-5-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentoxy]ethoxy]acetamide?

The IUPAC name of N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]-2-[2-[4-oxo-5-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentoxy]ethoxy]acetamide (CID 158842162) is N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]-2-[2-[4-oxo-5-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentoxy]ethoxy]acetamide.

What is the SMILES notation for N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]-2-[2-[4-oxo-5-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentoxy]ethoxy]acetamide?

The canonical SMILES for N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]-2-[2-[4-oxo-5-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentoxy]ethoxy]acetamide is CC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CN1CCN(CC(C)=O)CCN(CC(C)=O)CCN(CC(C)=O)CC1.

What is the InChIKey of N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]-2-[2-[4-oxo-5-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentoxy]ethoxy]acetamide?

The InChIKey is UNPQZWSIDFNSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H59N5O10/c1-28(39)22-35-8-10-36(23-29(2)40)12-14-38(15-13-37(11-9-35)24-30(3)41)25-32(43)6-5-16-45-18-21-48-27-33(44)34-7-17-46-19-20-47-26-31(4)42/h5-27H2,1-4H3,(H,34,44).

What are the key properties of N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]-2-[2-[4-oxo-5-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentoxy]ethoxy]acetamide?

N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]-2-[2-[4-oxo-5-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentoxy]ethoxy]acetamide has a molecular weight of 685.86 g/mol, XLogP of -0.90, 25 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]-2-[2-[4-oxo-5-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentoxy]ethoxy]acetamide is sourced from PubChem (CID 158842162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).