5-methylsulfanyl-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

C20H34N4O9S — CID 178094289

IUPAC5-methylsulfanyl-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
SMILESCSC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C20H34N4O9S/c1-34-19(31)3-2-15(20(32)33)24-10-8-22(13-17(27)28)6-4-21(12-16(25)26)5-7-23(9-11-24)14-18(29)30/h15H,2-14H2,1H3,(H,25,26)(H,27,28)(H,29,30)(H,32,33)
InChIKeyKGOLJTWZMWJDLU-UHFFFAOYSA-N
MW506.58 g/mol
LogP-1.42
Rot. Bonds11

About 5-methylsulfanyl-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

5-methylsulfanyl-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (PubChem CID 178094289) has the molecular formula C20H34N4O9S and a molecular weight of 506.58 g/mol. Its IUPAC name is 5-methylsulfanyl-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-methylsulfanyl-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
PubChem CID178094289
Molecular FormulaC20H34N4O9S
Molecular Weight506.58 g/mol
Exact Mass506.20
IUPAC Name5-methylsulfanyl-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
SMILESCSC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C20H34N4O9S/c1-34-19(31)3-2-15(20(32)33)24-10-8-22(13-17(27)28)6-4-21(12-16(25)26)5-7-23(9-11-24)14-18(29)30/h15H,2-14H2,1H3,(H,25,26)(H,27,28)(H,29,30)(H,32,33)
InChIKeyKGOLJTWZMWJDLU-UHFFFAOYSA-N
XLogP-1.42
TPSA179.23 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 5-1.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
The IUPAC name of 5-methylsulfanyl-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (CID 178094289) is 5-methylsulfanyl-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.
What is the SMILES notation for 5-methylsulfanyl-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
The canonical SMILES for 5-methylsulfanyl-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is CSC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 5-methylsulfanyl-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
The InChIKey is KGOLJTWZMWJDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O9S/c1-34-19(31)3-2-15(20(32)33)24-10-8-22(13-17(27)28)6-4-21(12-16(25)26)5-7-23(9-11-24)14-18(29)30/h15H,2-14H2,1H3,(H,25,26)(H,27,28)(H,29,30)(H,32,33).
What are the key properties of 5-methylsulfanyl-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
5-methylsulfanyl-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid has a molecular weight of 506.58 g/mol, XLogP of -1.42, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is sourced from PubChem (CID 178094289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).