2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxo-5-[2-(3-oxobutan-2-ylsulfanyl)ethylamino]pentanoic acid

C21H36N4O8S — CID 90808805

IUPAC2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxo-5-[2-(3-oxobutan-2-ylsulfanyl)ethylamino]pentanoic acid
SMILESCC(=O)C(C)SCCNC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C21H36N4O8S/c1-15(26)16(2)34-12-5-22-18(27)4-3-17(21(32)33)25-10-8-23(13-19(28)29)6-7-24(9-11-25)14-20(30)31/h16-17H,3-14H2,1-2H3,(H,22,27)(H,28,29)(H,30,31)(H,32,33)
InChIKeyOMDSEUWIIIGHRO-UHFFFAOYSA-N
MW504.61 g/mol
LogP-0.86
Rot. Bonds14

About 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxo-5-[2-(3-oxobutan-2-ylsulfanyl)ethylamino]pentanoic acid

2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxo-5-[2-(3-oxobutan-2-ylsulfanyl)ethylamino]pentanoic acid (PubChem CID 90808805) has the molecular formula C21H36N4O8S and a molecular weight of 504.61 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxo-5-[2-(3-oxobutan-2-ylsulfanyl)ethylamino]pentanoic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxo-5-[2-(3-oxobutan-2-ylsulfanyl)ethylamino]pentanoic acid
PubChem CID90808805
Molecular FormulaC21H36N4O8S
Molecular Weight504.61 g/mol
Exact Mass504.23
IUPAC Name2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxo-5-[2-(3-oxobutan-2-ylsulfanyl)ethylamino]pentanoic acid
SMILESCC(=O)C(C)SCCNC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C21H36N4O8S/c1-15(26)16(2)34-12-5-22-18(27)4-3-17(21(32)33)25-10-8-23(13-19(28)29)6-7-24(9-11-25)14-20(30)31/h16-17H,3-14H2,1-2H3,(H,22,27)(H,28,29)(H,30,31)(H,32,33)
InChIKeyOMDSEUWIIIGHRO-UHFFFAOYSA-N
XLogP-0.86
TPSA167.79 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxo-5-[2-(3-oxobutan-2-ylsulfanyl)ethylamino]pentanoic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxo-5-[2-(3-oxobutan-2-ylsulfanyl)ethylamino]pentanoic acid (CID 90808805) is 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxo-5-[2-(3-oxobutan-2-ylsulfanyl)ethylamino]pentanoic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxo-5-[2-(3-oxobutan-2-ylsulfanyl)ethylamino]pentanoic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxo-5-[2-(3-oxobutan-2-ylsulfanyl)ethylamino]pentanoic acid is CC(=O)C(C)SCCNC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxo-5-[2-(3-oxobutan-2-ylsulfanyl)ethylamino]pentanoic acid?
The InChIKey is OMDSEUWIIIGHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O8S/c1-15(26)16(2)34-12-5-22-18(27)4-3-17(21(32)33)25-10-8-23(13-19(28)29)6-7-24(9-11-25)14-20(30)31/h16-17H,3-14H2,1-2H3,(H,22,27)(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxo-5-[2-(3-oxobutan-2-ylsulfanyl)ethylamino]pentanoic acid?
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxo-5-[2-(3-oxobutan-2-ylsulfanyl)ethylamino]pentanoic acid has a molecular weight of 504.61 g/mol, XLogP of -0.86, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxo-5-[2-(3-oxobutan-2-ylsulfanyl)ethylamino]pentanoic acid is sourced from PubChem (CID 90808805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).