2-[6-tert-butyl-4,7-bis(carboxymethyl)-10-(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C27H42N4O8 — CID 91369234

About 2-[6-tert-butyl-4,7-bis(carboxymethyl)-10-(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[6-tert-butyl-4,7-bis(carboxymethyl)-10-(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 91369234) has the molecular formula C27H42N4O8 and a molecular weight of 550.65 g/mol. Its IUPAC name is 2-[6-tert-butyl-4,7-bis(carboxymethyl)-10-(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-tert-butyl-4,7-bis(carboxymethyl)-10-(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 91369234
• Molecular Formula: C27H42N4O8
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.30
• IUPAC Name: 2-[6-tert-butyl-4,7-bis(carboxymethyl)-10-(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CC(C)(C)C1CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)OCc2ccccc2)CCN1CC(=O)O
• InChI: InChI=1S/C27H42N4O8/c1-27(2,3)22-15-30(17-24(34)35)12-11-28(16-23(32)33)9-10-29(13-14-31(22)18-25(36)37)19-26(38)39-20-21-7-5-4-6-8-21/h4-8,22H,9-20H2,1-3H3,(H,32,33)(H,34,35)(H,36,37)
• InChIKey: GYGZXUCXQFZVQP-UHFFFAOYSA-N
• XLogP: 0.62
• TPSA: 151.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[6-tert-butyl-4,7-bis(carboxymethyl)-10-(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[6-tert-butyl-4,7-bis(carboxymethyl)-10-(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 91369234) is 2-[6-tert-butyl-4,7-bis(carboxymethyl)-10-(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[6-tert-butyl-4,7-bis(carboxymethyl)-10-(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[6-tert-butyl-4,7-bis(carboxymethyl)-10-(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(C)(C)C1CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)OCc2ccccc2)CCN1CC(=O)O.

What is the InChIKey of 2-[6-tert-butyl-4,7-bis(carboxymethyl)-10-(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is GYGZXUCXQFZVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O8/c1-27(2,3)22-15-30(17-24(34)35)12-11-28(16-23(32)33)9-10-29(13-14-31(22)18-25(36)37)19-26(38)39-20-21-7-5-4-6-8-21/h4-8,22H,9-20H2,1-3H3,(H,32,33)(H,34,35)(H,36,37).

What are the key properties of 2-[6-tert-butyl-4,7-bis(carboxymethyl)-10-(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[6-tert-butyl-4,7-bis(carboxymethyl)-10-(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 550.65 g/mol, XLogP of 0.62, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-tert-butyl-4,7-bis(carboxymethyl)-10-(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 91369234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).