2-[4,7-bis(1-carboxylato-2-hydroxyethyl)-10-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-4-hydroxy-4-oxobutanoate

C24H40N5O13-3 — CID 20606345

About 2-[4,7-bis(1-carboxylato-2-hydroxyethyl)-10-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-4-hydroxy-4-oxobutanoate

2-[4,7-bis(1-carboxylato-2-hydroxyethyl)-10-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-4-hydroxy-4-oxobutanoate (PubChem CID 20606345) has the molecular formula C24H40N5O13-3 and a molecular weight of 606.61 g/mol. Its IUPAC name is 2-[4,7-bis(1-carboxylato-2-hydroxyethyl)-10-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-4-hydroxy-4-oxobutanoate.

Molecular Properties

• Compound Name: 2-[4,7-bis(1-carboxylato-2-hydroxyethyl)-10-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-4-hydroxy-4-oxobutanoate
• PubChem CID: 20606345
• Molecular Formula: C24H40N5O13-3
• Molecular Weight: 606.61 g/mol
• Exact Mass: 606.26
• IUPAC Name: 2-[4,7-bis(1-carboxylato-2-hydroxyethyl)-10-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-4-hydroxy-4-oxobutanoate
• SMILES: O=C(O)CC(C(=O)[O-])N1CCN(CC(=O)NCCOCCO)CCN(C(CO)C(=O)[O-])CCN(C(CO)C(=O)[O-])CC1
• InChI: InChI=1S/C24H43N5O13/c30-10-12-42-11-1-25-20(33)14-26-2-4-27(17(22(36)37)13-21(34)35)6-7-29(19(16-32)24(40)41)9-8-28(5-3-26)18(15-31)23(38)39/h17-19,30-32H,1-16H2,(H,25,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41)/p-3
• InChIKey: WHERODUOANCQCE-UHFFFAOYSA-K
• XLogP: -8.85
• TPSA: 269.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.61
LogP ≤ 5	-8.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(1-carboxylato-2-hydroxyethyl)-10-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-4-hydroxy-4-oxobutanoate?

The IUPAC name of 2-[4,7-bis(1-carboxylato-2-hydroxyethyl)-10-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-4-hydroxy-4-oxobutanoate (CID 20606345) is 2-[4,7-bis(1-carboxylato-2-hydroxyethyl)-10-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-4-hydroxy-4-oxobutanoate.

What is the SMILES notation for 2-[4,7-bis(1-carboxylato-2-hydroxyethyl)-10-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-4-hydroxy-4-oxobutanoate?

The canonical SMILES for 2-[4,7-bis(1-carboxylato-2-hydroxyethyl)-10-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-4-hydroxy-4-oxobutanoate is O=C(O)CC(C(=O)[O-])N1CCN(CC(=O)NCCOCCO)CCN(C(CO)C(=O)[O-])CCN(C(CO)C(=O)[O-])CC1.

What is the InChIKey of 2-[4,7-bis(1-carboxylato-2-hydroxyethyl)-10-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-4-hydroxy-4-oxobutanoate?

The InChIKey is WHERODUOANCQCE-UHFFFAOYSA-K. The full InChI is InChI=1S/C24H43N5O13/c30-10-12-42-11-1-25-20(33)14-26-2-4-27(17(22(36)37)13-21(34)35)6-7-29(19(16-32)24(40)41)9-8-28(5-3-26)18(15-31)23(38)39/h17-19,30-32H,1-16H2,(H,25,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41)/p-3.

What are the key properties of 2-[4,7-bis(1-carboxylato-2-hydroxyethyl)-10-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-4-hydroxy-4-oxobutanoate?

2-[4,7-bis(1-carboxylato-2-hydroxyethyl)-10-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-4-hydroxy-4-oxobutanoate has a molecular weight of 606.61 g/mol, XLogP of -8.85, 17 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(1-carboxylato-2-hydroxyethyl)-10-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-4-hydroxy-4-oxobutanoate is sourced from PubChem (CID 20606345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).