(2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

C25H32F4N4O13S — CID 58991284

IUPAC(2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN([C@H](CCC(=O)Oc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)C(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C25H32F4N4O13S/c26-19-21(28)24(47(43,44)45)22(29)20(27)23(19)46-18(40)2-1-14(25(41)42)33-9-7-31(12-16(36)37)5-3-30(11-15(34)35)4-6-32(8-10-33)13-17(38)39/h14H,1-13H2,(H,34,35)(H,36,37)(H,38,39)(H,41,42)(H,43,44,45)/t14-/m1/s1
InChIKeyCFCKDKQFHHVEPP-CQSZACIVSA-N
MW704.60 g/mol
LogP-0.90
Rot. Bonds13

About (2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

(2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (PubChem CID 58991284) has the molecular formula C25H32F4N4O13S and a molecular weight of 704.60 g/mol. Its IUPAC name is (2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.

Molecular Properties

Compound Name(2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
PubChem CID58991284
Molecular FormulaC25H32F4N4O13S
Molecular Weight704.60 g/mol
Exact Mass704.16
IUPAC Name(2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN([C@H](CCC(=O)Oc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)C(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C25H32F4N4O13S/c26-19-21(28)24(47(43,44)45)22(29)20(27)23(19)46-18(40)2-1-14(25(41)42)33-9-7-31(12-16(36)37)5-3-30(11-15(34)35)4-6-32(8-10-33)13-17(38)39/h14H,1-13H2,(H,34,35)(H,36,37)(H,38,39)(H,41,42)(H,43,44,45)/t14-/m1/s1
InChIKeyCFCKDKQFHHVEPP-CQSZACIVSA-N
XLogP-0.90
TPSA242.83 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.60
LogP ≤ 5-0.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
The IUPAC name of (2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (CID 58991284) is (2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.
What is the SMILES notation for (2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
The canonical SMILES for (2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is O=C(O)CN1CCN(CC(=O)O)CCN([C@H](CCC(=O)Oc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)C(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of (2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
The InChIKey is CFCKDKQFHHVEPP-CQSZACIVSA-N. The full InChI is InChI=1S/C25H32F4N4O13S/c26-19-21(28)24(47(43,44)45)22(29)20(27)23(19)46-18(40)2-1-14(25(41)42)33-9-7-31(12-16(36)37)5-3-30(11-15(34)35)4-6-32(8-10-33)13-17(38)39/h14H,1-13H2,(H,34,35)(H,36,37)(H,38,39)(H,41,42)(H,43,44,45)/t14-/m1/s1.
What are the key properties of (2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
(2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid has a molecular weight of 704.60 g/mol, XLogP of -0.90, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is sourced from PubChem (CID 58991284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).