2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C22H40N6O7 — CID 167457689

About 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 167457689) has the molecular formula C22H40N6O7 and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 167457689
• Molecular Formula: C22H40N6O7
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.30
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCN2CCCC2)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C22H40N6O7/c29-19(23-3-6-24-4-1-2-5-24)15-25-7-9-26(16-20(30)31)11-13-28(18-22(34)35)14-12-27(10-8-25)17-21(32)33/h1-18H2,(H,23,29)(H,30,31)(H,32,33)(H,34,35)
• InChIKey: IZNVPLVAKSTGDD-UHFFFAOYSA-N
• XLogP: -2.33
• TPSA: 157.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	-2.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 167457689) is 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCN2CCCC2)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is IZNVPLVAKSTGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N6O7/c29-19(23-3-6-24-4-1-2-5-24)15-25-7-9-26(16-20(30)31)11-13-28(18-22(34)35)14-12-27(10-8-25)17-21(32)33/h1-18H2,(H,23,29)(H,30,31)(H,32,33)(H,34,35).

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 500.60 g/mol, XLogP of -2.33, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 167457689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).