2-[4,7-bis(carboxymethyl)-10-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C22H34N6O9 — CID 66893931

About 2-[4,7-bis(carboxymethyl)-10-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 66893931) has the molecular formula C22H34N6O9 and a molecular weight of 526.55 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 66893931
• Molecular Formula: C22H34N6O9
• Molecular Weight: 526.55 g/mol
• Exact Mass: 526.24
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCN2C(=O)C=CC2=O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C22H34N6O9/c29-17(23-3-4-28-18(30)1-2-19(28)31)13-24-5-7-25(14-20(32)33)9-11-27(16-22(36)37)12-10-26(8-6-24)15-21(34)35/h1-2H,3-16H2,(H,23,29)(H,32,33)(H,34,35)(H,36,37)
• InChIKey: AUTDIWAXETZSGJ-UHFFFAOYSA-N
• XLogP: -3.50
• TPSA: 191.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.55
LogP ≤ 5	-3.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 66893931) is 2-[4,7-bis(carboxymethyl)-10-[2-[2-(2,5-dioxopyrrol-1-yl)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-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCN2C(=O)C=CC2=O)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is AUTDIWAXETZSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O9/c29-17(23-3-4-28-18(30)1-2-19(28)31)13-24-5-7-25(14-20(32)33)9-11-27(16-22(36)37)12-10-26(8-6-24)15-21(34)35/h1-2H,3-16H2,(H,23,29)(H,32,33)(H,34,35)(H,36,37).

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 526.55 g/mol, XLogP of -3.50, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 66893931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).