2-[[2-oxo-2-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]ethyl]amino]acetic acid

C30H55N7O13 — CID 177035736

About 2-[[2-oxo-2-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]ethyl]amino]acetic acid

2-[[2-oxo-2-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]ethyl]amino]acetic acid (PubChem CID 177035736) has the molecular formula C30H55N7O13 and a molecular weight of 721.81 g/mol. Its IUPAC name is 2-[[2-oxo-2-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-oxo-2-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]ethyl]amino]acetic acid
• PubChem CID: 177035736
• Molecular Formula: C30H55N7O13
• Molecular Weight: 721.81 g/mol
• Exact Mass: 721.39
• IUPAC Name: 2-[[2-oxo-2-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]ethyl]amino]acetic acid
• SMILES: O=C(O)CNCC(=O)NCCCOCCOCCOCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C30H55N7O13/c38-25(19-31-20-27(40)41)32-3-1-13-48-15-17-50-18-16-49-14-2-4-33-26(39)21-34-5-7-35(22-28(42)43)9-11-37(24-30(46)47)12-10-36(8-6-34)23-29(44)45/h31H,1-24H2,(H,32,38)(H,33,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)
• InChIKey: WXQHPVRHMOROTM-UHFFFAOYSA-N
• XLogP: -3.80
• TPSA: 260.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	721.81
LogP ≤ 5	-3.80
H-Bond Donors ≤ 5	7
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-[[2-oxo-2-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]ethyl]amino]acetic acid?

The IUPAC name of 2-[[2-oxo-2-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]ethyl]amino]acetic acid (CID 177035736) is 2-[[2-oxo-2-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-oxo-2-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[[2-oxo-2-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]ethyl]amino]acetic acid is O=C(O)CNCC(=O)NCCCOCCOCCOCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[[2-oxo-2-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]ethyl]amino]acetic acid?

The InChIKey is WXQHPVRHMOROTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H55N7O13/c38-25(19-31-20-27(40)41)32-3-1-13-48-15-17-50-18-16-49-14-2-4-33-26(39)21-34-5-7-35(22-28(42)43)9-11-37(24-30(46)47)12-10-36(8-6-34)23-29(44)45/h31H,1-24H2,(H,32,38)(H,33,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47).

What are the key properties of 2-[[2-oxo-2-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]ethyl]amino]acetic acid?

2-[[2-oxo-2-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]ethyl]amino]acetic acid has a molecular weight of 721.81 g/mol, XLogP of -3.80, 26 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-oxo-2-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]ethyl]amino]acetic acid is sourced from PubChem (CID 177035736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).