2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C28H53N5O10 — CID 162505425

About 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 162505425) has the molecular formula C28H53N5O10 and a molecular weight of 619.76 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 162505425
• Molecular Formula: C28H53N5O10
• Molecular Weight: 619.76 g/mol
• Exact Mass: 619.38
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CC(C)(C)CCOCCOCCOCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C28H53N5O10/c1-28(2,3)4-14-41-16-18-43-19-17-42-15-5-29-24(34)20-30-6-8-31(21-25(35)36)10-12-33(23-27(39)40)13-11-32(9-7-30)22-26(37)38/h4-23H2,1-3H3,(H,29,34)(H,35,36)(H,37,38)(H,39,40)
• InChIKey: OEENXVNKSDGILR-UHFFFAOYSA-N
• XLogP: -0.94
• TPSA: 181.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.76
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 162505425) is 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(C)(C)CCOCCOCCOCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is OEENXVNKSDGILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53N5O10/c1-28(2,3)4-14-41-16-18-43-19-17-42-15-5-29-24(34)20-30-6-8-31(21-25(35)36)10-12-33(23-27(39)40)13-11-32(9-7-30)22-26(37)38/h4-23H2,1-3H3,(H,29,34)(H,35,36)(H,37,38)(H,39,40).

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 619.76 g/mol, XLogP of -0.94, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 162505425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).