2-[4-(1-carboxybutyl)-7-(1-carboxy-3-methylsulfanylpropyl)-10-(1-carboxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

C27H50N4O8S — CID 171085146

IUPAC2-[4-(1-carboxybutyl)-7-(1-carboxy-3-methylsulfanylpropyl)-10-(1-carboxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1CCN(C(CC)C(=O)O)CCN(C(CCSC)C(=O)O)CCN(C(CCC)C(=O)O)CC1
InChIInChI=1S/C27H50N4O8S/c1-5-8-21(25(34)35)29-13-11-28(20(7-3)24(32)33)12-14-31(23(27(38)39)10-19-40-4)18-17-30(16-15-29)22(9-6-2)26(36)37/h20-23H,5-19H2,1-4H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39)
InChIKeyFRUQYBKPDANOGE-UHFFFAOYSA-N
MW590.78 g/mol
LogP1.78
Rot. Bonds16

About 2-[4-(1-carboxybutyl)-7-(1-carboxy-3-methylsulfanylpropyl)-10-(1-carboxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

2-[4-(1-carboxybutyl)-7-(1-carboxy-3-methylsulfanylpropyl)-10-(1-carboxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (PubChem CID 171085146) has the molecular formula C27H50N4O8S and a molecular weight of 590.78 g/mol. Its IUPAC name is 2-[4-(1-carboxybutyl)-7-(1-carboxy-3-methylsulfanylpropyl)-10-(1-carboxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.

Molecular Properties

Compound Name2-[4-(1-carboxybutyl)-7-(1-carboxy-3-methylsulfanylpropyl)-10-(1-carboxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
PubChem CID171085146
Molecular FormulaC27H50N4O8S
Molecular Weight590.78 g/mol
Exact Mass590.33
IUPAC Name2-[4-(1-carboxybutyl)-7-(1-carboxy-3-methylsulfanylpropyl)-10-(1-carboxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1CCN(C(CC)C(=O)O)CCN(C(CCSC)C(=O)O)CCN(C(CCC)C(=O)O)CC1
InChIInChI=1S/C27H50N4O8S/c1-5-8-21(25(34)35)29-13-11-28(20(7-3)24(32)33)12-14-31(23(27(38)39)10-19-40-4)18-17-30(16-15-29)22(9-6-2)26(36)37/h20-23H,5-19H2,1-4H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39)
InChIKeyFRUQYBKPDANOGE-UHFFFAOYSA-N
XLogP1.78
TPSA162.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.78
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-carboxybutyl)-7-(1-carboxy-3-methylsulfanylpropyl)-10-(1-carboxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
The IUPAC name of 2-[4-(1-carboxybutyl)-7-(1-carboxy-3-methylsulfanylpropyl)-10-(1-carboxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (CID 171085146) is 2-[4-(1-carboxybutyl)-7-(1-carboxy-3-methylsulfanylpropyl)-10-(1-carboxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.
What is the SMILES notation for 2-[4-(1-carboxybutyl)-7-(1-carboxy-3-methylsulfanylpropyl)-10-(1-carboxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
The canonical SMILES for 2-[4-(1-carboxybutyl)-7-(1-carboxy-3-methylsulfanylpropyl)-10-(1-carboxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is CCCC(C(=O)O)N1CCN(C(CC)C(=O)O)CCN(C(CCSC)C(=O)O)CCN(C(CCC)C(=O)O)CC1.
What is the InChIKey of 2-[4-(1-carboxybutyl)-7-(1-carboxy-3-methylsulfanylpropyl)-10-(1-carboxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
The InChIKey is FRUQYBKPDANOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N4O8S/c1-5-8-21(25(34)35)29-13-11-28(20(7-3)24(32)33)12-14-31(23(27(38)39)10-19-40-4)18-17-30(16-15-29)22(9-6-2)26(36)37/h20-23H,5-19H2,1-4H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39).
What are the key properties of 2-[4-(1-carboxybutyl)-7-(1-carboxy-3-methylsulfanylpropyl)-10-(1-carboxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
2-[4-(1-carboxybutyl)-7-(1-carboxy-3-methylsulfanylpropyl)-10-(1-carboxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid has a molecular weight of 590.78 g/mol, XLogP of 1.78, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-carboxybutyl)-7-(1-carboxy-3-methylsulfanylpropyl)-10-(1-carboxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is sourced from PubChem (CID 171085146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).