5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

C25H38N6O11 — CID 138376278

About 5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (PubChem CID 138376278) has the molecular formula C25H38N6O11 and a molecular weight of 598.61 g/mol. Its IUPAC name is 5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
• PubChem CID: 138376278
• Molecular Formula: C25H38N6O11
• Molecular Weight: 598.61 g/mol
• Exact Mass: 598.26
• IUPAC Name: 5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
• SMILES: O=C(O)CN1CCN(CC(=O)O)CCN(C(CCC(=O)NCCN2C(=O)C=CC2=O)C(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C25H38N6O11/c32-19(26-5-6-31-20(33)3-4-21(31)34)2-1-18(25(41)42)30-13-11-28(16-23(37)38)9-7-27(15-22(35)36)8-10-29(12-14-30)17-24(39)40/h3-4,18H,1-2,5-17H2,(H,26,32)(H,35,36)(H,37,38)(H,39,40)(H,41,42)
• InChIKey: NOHFVHQBEMKKMB-UHFFFAOYSA-N
• XLogP: -3.26
• TPSA: 228.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.61
LogP ≤ 5	-3.26
H-Bond Donors ≤ 5	5
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 5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

The IUPAC name of 5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (CID 138376278) is 5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.

What is the SMILES notation for 5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

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

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

The InChIKey is NOHFVHQBEMKKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O11/c32-19(26-5-6-31-20(33)3-4-21(31)34)2-1-18(25(41)42)30-13-11-28(16-23(37)38)9-7-27(15-22(35)36)8-10-29(12-14-30)17-24(39)40/h3-4,18H,1-2,5-17H2,(H,26,32)(H,35,36)(H,37,38)(H,39,40)(H,41,42).

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

5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid has a molecular weight of 598.61 g/mol, XLogP of -3.26, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is sourced from PubChem (CID 138376278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).