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

C22H34N6O9 — CID 58113763

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

2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 58113763) has the molecular formula C22H34N6O9 and a molecular weight of 526.55 g/mol. Its IUPAC name is 2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 58113763
• Molecular Formula: C22H34N6O9
• Molecular Weight: 526.55 g/mol
• Exact Mass: 526.24
• IUPAC Name: 2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: O=COCN1CCN(COC=O)CCN(CC(=O)NCCN2C(=O)C=CC2=O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C22H34N6O9/c29-17-36-15-26-9-7-24(13-19(31)23-3-4-28-20(32)1-2-21(28)33)5-6-25(14-22(34)35)8-10-27(12-11-26)16-37-18-30/h1-2,17-18H,3-16H2,(H,23,31)(H,34,35)
• InChIKey: QZTZYSCCZAFZNZ-UHFFFAOYSA-N
• XLogP: -3.41
• TPSA: 169.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.55
LogP ≤ 5	-3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 58113763) is 2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=COCN1CCN(COC=O)CCN(CC(=O)NCCN2C(=O)C=CC2=O)CCN(CC(=O)O)CC1.

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

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

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

2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 526.55 g/mol, XLogP of -3.41, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 58113763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).