2-[4-[2-[2-[3-(butylamino)-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C25H48N6O6 — CID 171640085

About 2-[4-[2-[2-[3-(butylamino)-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[2-[3-(butylamino)-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 171640085) has the molecular formula C25H48N6O6 and a molecular weight of 528.70 g/mol. Its IUPAC name is 2-[4-[2-[2-[3-(butylamino)-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[2-[3-(butylamino)-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 171640085
• Molecular Formula: C25H48N6O6
• Molecular Weight: 528.70 g/mol
• Exact Mass: 528.36
• IUPAC Name: 2-[4-[2-[2-[3-(butylamino)-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CCCCNC(=O)CCOCCNC(=O)CN1CCN(CC)CCN(CC=O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C25H48N6O6/c1-3-5-7-26-23(33)6-19-37-20-8-27-24(34)21-30-13-10-28(4-2)9-11-29(17-18-32)12-14-31(16-15-30)22-25(35)36/h18H,3-17,19-22H2,1-2H3,(H,26,33)(H,27,34)(H,35,36)
• InChIKey: QAHLYVJQQPHPDZ-UHFFFAOYSA-N
• XLogP: -1.05
• TPSA: 134.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.70
LogP ≤ 5	-1.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[3-(butylamino)-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[2-[3-(butylamino)-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 171640085) is 2-[4-[2-[2-[3-(butylamino)-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[2-[3-(butylamino)-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[2-[3-(butylamino)-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCCCNC(=O)CCOCCNC(=O)CN1CCN(CC)CCN(CC=O)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4-[2-[2-[3-(butylamino)-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is QAHLYVJQQPHPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48N6O6/c1-3-5-7-26-23(33)6-19-37-20-8-27-24(34)21-30-13-10-28(4-2)9-11-29(17-18-32)12-14-31(16-15-30)22-25(35)36/h18H,3-17,19-22H2,1-2H3,(H,26,33)(H,27,34)(H,35,36).

What are the key properties of 2-[4-[2-[2-[3-(butylamino)-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[2-[3-(butylamino)-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 528.70 g/mol, XLogP of -1.05, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-[3-(butylamino)-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 171640085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).