Locametz

C₄₄H₅₉GaN₆O₁₇ — CID 91800164

About Locametz

Locametz (PubChem CID 91800164) has the molecular formula C₄₄H₅₉GaN₆O₁₇ and a molecular weight of 1011.91 g/mol. Its IUPAC name is 3-[3-[[2-[[5-[3-[[6-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2-hydroxyphenyl]methyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]methyl]-4-hydroxyphenyl]propanoate;gallium-68(3+).

Molecular Properties

• Compound Name: Locametz
• PubChem CID: 91800164
• Molecular Formula: C₄₄H₅₉GaN₆O₁₇
• Molecular Weight: 1011.91 g/mol
• Exact Mass: 1011.32
• IUPAC Name: 3-[3-[[2-[[5-[3-[[6-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2-hydroxyphenyl]methyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]methyl]-4-hydroxyphenyl]propanoate;gallium-68(3+)
• SMILES: O=C([O-])CCc1ccc(O)c(CN(CCN(CC(=O)[O-])Cc2cc(CCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)ccc2O)CC(=O)[O-])c1.[68Ga+3]
• InChI: InChI=1S/C44H62N6O17.Ga/c51-34-13-8-28(22-30(34)24-49(26-40(59)60)20-21-50(27-41(61)62)25-31-23-29(9-14-35(31)52)11-16-38(55)56)10-15-37(54)46-18-4-1-2-7-36(53)45-19-5-3-6-32(42(63)64)47-44(67)48-33(43(65)66)12-17-39(57)58;/h8-9,13-14,22-23,32-33,51-52H,1-7,10-12,15-21,24-27H2,(H,45,53)(H,46,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H2,47,48,67);/q;+3/p-3/t32-,33-;/m0./s1/i;1-2
• InChIKey: AEBYHKKMCWUMKX-LNTZDJBBSA-K
• XLogP: -2.83
• TPSA: 378.56 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 35
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.91
LogP ≤ 5	-2.83
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Locametz?

The IUPAC name of Locametz (CID 91800164) is 3-[3-[[2-[[5-[3-[[6-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-2-hydroxyphenyl]methyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]methyl]-4-hydroxyphenyl]propanoate;gallium-68(3+).

What is the SMILES notation for Locametz?

The canonical SMILES for Locametz is O=C([O-])CCc1ccc(O)c(CN(CCN(CC(=O)[O-])Cc2cc(CCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)ccc2O)CC(=O)[O-])c1.[68Ga+3].

What is the InChIKey of Locametz?

The InChIKey is AEBYHKKMCWUMKX-LNTZDJBBSA-K. The full InChI is InChI=1S/C44H62N6O17.Ga/c51-34-13-8-28(22-30(34)24-49(26-40(59)60)20-21-50(27-41(61)62)25-31-23-29(9-14-35(31)52)11-16-38(55)56)10-15-37(54)46-18-4-1-2-7-36(53)45-19-5-3-6-32(42(63)64)47-44(67)48-33(43(65)66)12-17-39(57)58;/h8-9,13-14,22-23,32-33,51-52H,1-7,10-12,15-21,24-27H2,(H,45,53)(H,46,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H2,47,48,67);/q;+3/p-3/t32-,33-;/m0./s1/i;1-2.

What are the key properties of Locametz?

Locametz has a molecular weight of 1011.91 g/mol, XLogP of -2.83, 35 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for Locametz is sourced from PubChem (CID 91800164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91800164 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5429 — approved-drug record (CC BY-SA 4.0)

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