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

C20H29N5O10 — CID 89400995

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

2-[4,10-bis(carboxymethyl)-7-[2-(2,5-dioxopyrrol-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 89400995) has the molecular formula C20H29N5O10 and a molecular weight of 499.48 g/mol. Its IUPAC name is 2-[4,10-bis(carboxymethyl)-7-[2-(2,5-dioxopyrrol-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,10-bis(carboxymethyl)-7-[2-(2,5-dioxopyrrol-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 89400995
• Molecular Formula: C20H29N5O10
• Molecular Weight: 499.48 g/mol
• Exact Mass: 499.19
• IUPAC Name: 2-[4,10-bis(carboxymethyl)-7-[2-(2,5-dioxopyrrol-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)ON2C(=O)C=CC2=O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C20H29N5O10/c26-15-1-2-16(27)25(15)35-20(34)14-24-9-7-22(12-18(30)31)5-3-21(11-17(28)29)4-6-23(8-10-24)13-19(32)33/h1-2H,3-14H2,(H,28,29)(H,30,31)(H,32,33)
• InChIKey: HDTPONPWSVZVGA-UHFFFAOYSA-N
• XLogP: -3.15
• TPSA: 188.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.48
LogP ≤ 5	-3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4,10-bis(carboxymethyl)-7-[2-(2,5-dioxopyrrol-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 89400995) is 2-[4,10-bis(carboxymethyl)-7-[2-(2,5-dioxopyrrol-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

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

The canonical SMILES for 2-[4,10-bis(carboxymethyl)-7-[2-(2,5-dioxopyrrol-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)ON2C(=O)C=CC2=O)CCN(CC(=O)O)CC1.

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

The InChIKey is HDTPONPWSVZVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O10/c26-15-1-2-16(27)25(15)35-20(34)14-24-9-7-22(12-18(30)31)5-3-21(11-17(28)29)4-6-23(8-10-24)13-19(32)33/h1-2H,3-14H2,(H,28,29)(H,30,31)(H,32,33).

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

2-[4,10-bis(carboxymethyl)-7-[2-(2,5-dioxopyrrol-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 499.48 g/mol, XLogP of -3.15, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,10-bis(carboxymethyl)-7-[2-(2,5-dioxopyrrol-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 89400995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).