2-[7-(carboxymethyl)-4-ethyl-10-[2-[2-[2-[2-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C35H67N7O11 — CID 176567848

About 2-[7-(carboxymethyl)-4-ethyl-10-[2-[2-[2-[2-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[7-(carboxymethyl)-4-ethyl-10-[2-[2-[2-[2-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 176567848) has the molecular formula C35H67N7O11 and a molecular weight of 761.96 g/mol. Its IUPAC name is 2-[7-(carboxymethyl)-4-ethyl-10-[2-[2-[2-[2-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-(carboxymethyl)-4-ethyl-10-[2-[2-[2-[2-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 176567848
• Molecular Formula: C35H67N7O11
• Molecular Weight: 761.96 g/mol
• Exact Mass: 761.49
• IUPAC Name: 2-[7-(carboxymethyl)-4-ethyl-10-[2-[2-[2-[2-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CCN1CCN(CC(=O)O)CCN(CC(=O)NCCOCCOCCOCCOCCC(=O)NCCCCC(NC)C(C)=O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C35H67N7O11/c1-4-39-11-13-41(28-34(46)47)17-15-40(16-18-42(14-12-39)29-35(48)49)27-33(45)38-10-20-51-22-24-53-26-25-52-23-21-50-19-8-32(44)37-9-6-5-7-31(36-3)30(2)43/h31,36H,4-29H2,1-3H3,(H,37,44)(H,38,45)(H,46,47)(H,48,49)
• InChIKey: QILFXRRNXRDBRK-UHFFFAOYSA-N
• XLogP: -1.57
• TPSA: 211.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.96
LogP ≤ 5	-1.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-(carboxymethyl)-4-ethyl-10-[2-[2-[2-[2-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[7-(carboxymethyl)-4-ethyl-10-[2-[2-[2-[2-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 176567848) is 2-[7-(carboxymethyl)-4-ethyl-10-[2-[2-[2-[2-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[7-(carboxymethyl)-4-ethyl-10-[2-[2-[2-[2-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[7-(carboxymethyl)-4-ethyl-10-[2-[2-[2-[2-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCN1CCN(CC(=O)O)CCN(CC(=O)NCCOCCOCCOCCOCCC(=O)NCCCCC(NC)C(C)=O)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[7-(carboxymethyl)-4-ethyl-10-[2-[2-[2-[2-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is QILFXRRNXRDBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H67N7O11/c1-4-39-11-13-41(28-34(46)47)17-15-40(16-18-42(14-12-39)29-35(48)49)27-33(45)38-10-20-51-22-24-53-26-25-52-23-21-50-19-8-32(44)37-9-6-5-7-31(36-3)30(2)43/h31,36H,4-29H2,1-3H3,(H,37,44)(H,38,45)(H,46,47)(H,48,49).

What are the key properties of 2-[7-(carboxymethyl)-4-ethyl-10-[2-[2-[2-[2-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[7-(carboxymethyl)-4-ethyl-10-[2-[2-[2-[2-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 761.96 g/mol, XLogP of -1.57, 29 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(carboxymethyl)-4-ethyl-10-[2-[2-[2-[2-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 176567848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).