2-[ethyl-[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid

C23H41N5O9 — CID 134552153

About 2-[ethyl-[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid

2-[ethyl-[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid (PubChem CID 134552153) has the molecular formula C23H41N5O9 and a molecular weight of 531.61 g/mol. Its IUPAC name is 2-[ethyl-[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[ethyl-[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid
• PubChem CID: 134552153
• Molecular Formula: C23H41N5O9
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.29
• IUPAC Name: 2-[ethyl-[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid
• SMILES: CCN(CC(=O)O)C(=O)CN1CCN(CC(=O)OC)CCN(CC(=O)OC)CCN(CC(=O)OC)CC1
• InChI: InChI=1S/C23H41N5O9/c1-5-28(15-20(30)31)19(29)14-24-6-8-25(16-21(32)35-2)10-12-27(18-23(34)37-4)13-11-26(9-7-24)17-22(33)36-3/h5-18H2,1-4H3,(H,30,31)
• InChIKey: NXTWBZOQBJATNN-UHFFFAOYSA-N
• XLogP: -2.34
• TPSA: 149.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	-2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid?

The IUPAC name of 2-[ethyl-[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid (CID 134552153) is 2-[ethyl-[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid.

What is the SMILES notation for 2-[ethyl-[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid?

The canonical SMILES for 2-[ethyl-[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid is CCN(CC(=O)O)C(=O)CN1CCN(CC(=O)OC)CCN(CC(=O)OC)CCN(CC(=O)OC)CC1.

What is the InChIKey of 2-[ethyl-[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid?

The InChIKey is NXTWBZOQBJATNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5O9/c1-5-28(15-20(30)31)19(29)14-24-6-8-25(16-21(32)35-2)10-12-27(18-23(34)37-4)13-11-26(9-7-24)17-22(33)36-3/h5-18H2,1-4H3,(H,30,31).

What are the key properties of 2-[ethyl-[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid?

2-[ethyl-[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid has a molecular weight of 531.61 g/mol, XLogP of -2.34, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[ethyl-[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 134552153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).