2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C39H66N6O15S — CID 166501528

About 2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 166501528) has the molecular formula C39H66N6O15S and a molecular weight of 891.05 g/mol. Its IUPAC name is 2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 166501528
• Molecular Formula: C39H66N6O15S
• Molecular Weight: 891.05 g/mol
• Exact Mass: 890.43
• IUPAC Name: 2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: COCCOCCOCCOCCOCCOCCOCCNC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1
• InChI: InChI=1S/C39H66N6O15S/c1-54-14-15-56-18-19-58-22-23-60-25-24-59-21-20-57-17-16-55-13-6-40-39(61)41-33-4-2-32(3-5-33)26-34-27-44(30-37(50)51)10-9-42(28-35(46)47)7-8-43(29-36(48)49)11-12-45(34)31-38(52)53/h2-5,34H,6-31H2,1H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H2,40,41,61)
• InChIKey: QDIDBANXSFGRDP-UHFFFAOYSA-N
• XLogP: -0.81
• TPSA: 250.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.05
LogP ≤ 5	-0.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 166501528) is 2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is COCCOCCOCCOCCOCCOCCOCCNC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1.

What is the InChIKey of 2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is QDIDBANXSFGRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H66N6O15S/c1-54-14-15-56-18-19-58-22-23-60-25-24-59-21-20-57-17-16-55-13-6-40-39(61)41-33-4-2-32(3-5-33)26-34-27-44(30-37(50)51)10-9-42(28-35(46)47)7-8-43(29-36(48)49)11-12-45(34)31-38(52)53/h2-5,34H,6-31H2,1H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H2,40,41,61).

What are the key properties of 2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 891.05 g/mol, XLogP of -0.81, 32 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 166501528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).