2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol

C₁₇H₃₃N₅O₇ — CID 171508227

About 2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol

2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol (PubChem CID 171508227) has the molecular formula C₁₇H₃₃N₅O₇ and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol.

Molecular Properties

• Compound Name: 2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol
• PubChem CID: 171508227
• Molecular Formula: C₁₇H₃₃N₅O₇
• Molecular Weight: 419.48 g/mol
• Exact Mass: 419.24
• IUPAC Name: 2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol
• SMILES: CO.NC(=O)CN1CCN(CC(=O)O)CCN(CC=O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C16H29N5O6.CH4O/c17-14(23)11-19-5-7-20(12-15(24)25)3-1-18(9-10-22)2-4-21(8-6-19)13-16(26)27;1-2/h10H,1-9,11-13H2,(H2,17,23)(H,24,25)(H,26,27);2H,1H3
• InChIKey: ZPPXXKNARDQLRR-UHFFFAOYSA-N
• XLogP: -3.33
• TPSA: 167.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.48
LogP ≤ 5	-3.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol?

The IUPAC name of 2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol (CID 171508227) is 2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol.

What is the SMILES notation for 2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol?

The canonical SMILES for 2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol is CO.NC(=O)CN1CCN(CC(=O)O)CCN(CC=O)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol?

The InChIKey is ZPPXXKNARDQLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O6.CH4O/c17-14(23)11-19-5-7-20(12-15(24)25)3-1-18(9-10-22)2-4-21(8-6-19)13-16(26)27;1-2/h10H,1-9,11-13H2,(H2,17,23)(H,24,25)(H,26,27);2H,1H3.

What are the key properties of 2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol?

2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol has a molecular weight of 419.48 g/mol, XLogP of -3.33, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol is sourced from PubChem (CID 171508227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171508227 — identifiers, structure, computed properties (public domain)

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