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

C30H50N4O9 — CID 174271052

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

2-[(6S)-7-(carboxymethyl)-10-ethyl-6-[[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 174271052) has the molecular formula C30H50N4O9 and a molecular weight of 610.75 g/mol. Its IUPAC name is 2-[(6S)-7-(carboxymethyl)-10-ethyl-6-[[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(6S)-7-(carboxymethyl)-10-ethyl-6-[[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 174271052
• Molecular Formula: C30H50N4O9
• Molecular Weight: 610.75 g/mol
• Exact Mass: 610.36
• IUPAC Name: 2-[(6S)-7-(carboxymethyl)-10-ethyl-6-[[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CCN1CCN(CC(=O)O)CCN(CC=O)C[C@H](Cc2ccc(OCCOCCOCCOC)cc2)N(CC(=O)O)CC1
• InChI: InChI=1S/C30H50N4O9/c1-3-31-8-9-32(24-29(36)37)10-11-33(14-15-35)23-27(34(13-12-31)25-30(38)39)22-26-4-6-28(7-5-26)43-21-20-42-19-18-41-17-16-40-2/h4-7,15,27H,3,8-14,16-25H2,1-2H3,(H,36,37)(H,38,39)/t27-/m0/s1
• InChIKey: HPSXNNKKSZYDKZ-MHZLTWQESA-N
• XLogP: 0.27
• TPSA: 141.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.75
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(6S)-7-(carboxymethyl)-10-ethyl-6-[[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 174271052) is 2-[(6S)-7-(carboxymethyl)-10-ethyl-6-[[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

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

The canonical SMILES for 2-[(6S)-7-(carboxymethyl)-10-ethyl-6-[[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCN1CCN(CC(=O)O)CCN(CC=O)C[C@H](Cc2ccc(OCCOCCOCCOC)cc2)N(CC(=O)O)CC1.

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

The InChIKey is HPSXNNKKSZYDKZ-MHZLTWQESA-N. The full InChI is InChI=1S/C30H50N4O9/c1-3-31-8-9-32(24-29(36)37)10-11-33(14-15-35)23-27(34(13-12-31)25-30(38)39)22-26-4-6-28(7-5-26)43-21-20-42-19-18-41-17-16-40-2/h4-7,15,27H,3,8-14,16-25H2,1-2H3,(H,36,37)(H,38,39)/t27-/m0/s1.

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

2-[(6S)-7-(carboxymethyl)-10-ethyl-6-[[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 610.75 g/mol, XLogP of 0.27, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6S)-7-(carboxymethyl)-10-ethyl-6-[[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 174271052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).