2-[4-[2-[3-(2-aminophenyl)propanoylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C25H38N6O8 — CID 10120062

About 2-[4-[2-[3-(2-aminophenyl)propanoylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[3-(2-aminophenyl)propanoylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 10120062) has the molecular formula C25H38N6O8 and a molecular weight of 550.61 g/mol. Its IUPAC name is 2-[4-[2-[3-(2-aminophenyl)propanoylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[3-(2-aminophenyl)propanoylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 10120062
• Molecular Formula: C25H38N6O8
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.28
• IUPAC Name: 2-[4-[2-[3-(2-aminophenyl)propanoylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: Nc1ccccc1CCC(=O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C25H38N6O8/c26-20-4-2-1-3-19(20)5-6-21(32)27-22(33)15-28-7-9-29(16-23(34)35)11-13-31(18-25(38)39)14-12-30(10-8-28)17-24(36)37/h1-4H,5-18,26H2,(H,34,35)(H,36,37)(H,38,39)(H,27,32,33)
• InChIKey: INAIDSBWFHDTOP-UHFFFAOYSA-N
• XLogP: -1.68
• TPSA: 197.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	-1.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-(2-aminophenyl)propanoylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[3-(2-aminophenyl)propanoylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 10120062) is 2-[4-[2-[3-(2-aminophenyl)propanoylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[3-(2-aminophenyl)propanoylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[3-(2-aminophenyl)propanoylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is Nc1ccccc1CCC(=O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4-[2-[3-(2-aminophenyl)propanoylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is INAIDSBWFHDTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O8/c26-20-4-2-1-3-19(20)5-6-21(32)27-22(33)15-28-7-9-29(16-23(34)35)11-13-31(18-25(38)39)14-12-30(10-8-28)17-24(36)37/h1-4H,5-18,26H2,(H,34,35)(H,36,37)(H,38,39)(H,27,32,33).

What are the key properties of 2-[4-[2-[3-(2-aminophenyl)propanoylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[3-(2-aminophenyl)propanoylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 550.61 g/mol, XLogP of -1.68, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3-(2-aminophenyl)propanoylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 10120062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).