2-[4-[2-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C26H44N6O9 — CID 154623597

About 2-[4-[2-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 154623597) has the molecular formula C26H44N6O9 and a molecular weight of 584.67 g/mol. Its IUPAC name is 2-[4-[2-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 154623597
• Molecular Formula: C26H44N6O9
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.32
• IUPAC Name: 2-[4-[2-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CC(C)(C)C1CC(=O)N(CCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C1=O
• InChI: InChI=1S/C26H44N6O9/c1-26(2,3)19-14-21(34)32(25(19)41)5-4-27-20(33)15-28-6-8-29(16-22(35)36)10-12-31(18-24(39)40)13-11-30(9-7-28)17-23(37)38/h19H,4-18H2,1-3H3,(H,27,33)(H,35,36)(H,37,38)(H,39,40)
• InChIKey: WXOPUSYZUDTCFC-UHFFFAOYSA-N
• XLogP: -2.00
• TPSA: 191.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	-2.00
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-[2-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 154623597) is 2-[4-[2-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(C)(C)C1CC(=O)N(CCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C1=O.

What is the InChIKey of 2-[4-[2-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is WXOPUSYZUDTCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N6O9/c1-26(2,3)19-14-21(34)32(25(19)41)5-4-27-20(33)15-28-6-8-29(16-22(35)36)10-12-31(18-24(39)40)13-11-30(9-7-28)17-23(37)38/h19H,4-18H2,1-3H3,(H,27,33)(H,35,36)(H,37,38)(H,39,40).

What are the key properties of 2-[4-[2-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 584.67 g/mol, XLogP of -2.00, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 154623597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).