2-[4,10-bis(carboxymethyl)-7-(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanedioic acid

C17H31N4O11P — CID 44634005

IUPAC2-[4,10-bis(carboxymethyl)-7-(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanedioic acid
SMILESO=C(O)CC(C(=O)O)N1CCN(CC(=O)O)CCN(CP(=O)(O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C17H31N4O11P/c22-14(23)9-13(17(28)29)21-7-5-18(10-15(24)25)1-3-20(12-33(30,31)32)4-2-19(6-8-21)11-16(26)27/h13H,1-12H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H2,30,31,32)
InChIKeyRUOGPXAIYFJPFJ-UHFFFAOYSA-N
MW498.43 g/mol
LogP-2.56
Rot. Bonds10

About 2-[4,10-bis(carboxymethyl)-7-(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanedioic acid

2-[4,10-bis(carboxymethyl)-7-(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanedioic acid (PubChem CID 44634005) has the molecular formula C17H31N4O11P and a molecular weight of 498.43 g/mol. Its IUPAC name is 2-[4,10-bis(carboxymethyl)-7-(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanedioic acid.

Molecular Properties

Compound Name2-[4,10-bis(carboxymethyl)-7-(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanedioic acid
PubChem CID44634005
Molecular FormulaC17H31N4O11P
Molecular Weight498.43 g/mol
Exact Mass498.17
IUPAC Name2-[4,10-bis(carboxymethyl)-7-(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanedioic acid
SMILESO=C(O)CC(C(=O)O)N1CCN(CC(=O)O)CCN(CP(=O)(O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C17H31N4O11P/c22-14(23)9-13(17(28)29)21-7-5-18(10-15(24)25)1-3-20(12-33(30,31)32)4-2-19(6-8-21)11-16(26)27/h13H,1-12H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H2,30,31,32)
InChIKeyRUOGPXAIYFJPFJ-UHFFFAOYSA-N
XLogP-2.56
TPSA219.69 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.43
LogP ≤ 5-2.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-oxopropyl)-7,10-bis(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 175613740
(2S)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
CID 162642775
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanoic acid
CID 163915951
5-oxo-5-(propan-2-ylamino)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 129093125
5-methylsulfanyl-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 178094289
2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 156732052
5-amino-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;gadolinium
CID 87359298
holmium-166(3+);[4,7,10-tris(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylphosphonic acid
CID 10327494
[4,7,10-tris(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylphosphonic acid;zirconium(4+)
CID 140959942
2-[4,10-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid
CID 177035742
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
6-(2,5-dioxopyrrolidin-1-yl)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
CID 171725878

Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis(carboxymethyl)-7-(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanedioic acid?
The IUPAC name of 2-[4,10-bis(carboxymethyl)-7-(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanedioic acid (CID 44634005) is 2-[4,10-bis(carboxymethyl)-7-(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanedioic acid.
What is the SMILES notation for 2-[4,10-bis(carboxymethyl)-7-(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanedioic acid?
The canonical SMILES for 2-[4,10-bis(carboxymethyl)-7-(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanedioic acid is O=C(O)CC(C(=O)O)N1CCN(CC(=O)O)CCN(CP(=O)(O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,10-bis(carboxymethyl)-7-(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanedioic acid?
The InChIKey is RUOGPXAIYFJPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N4O11P/c22-14(23)9-13(17(28)29)21-7-5-18(10-15(24)25)1-3-20(12-33(30,31)32)4-2-19(6-8-21)11-16(26)27/h13H,1-12H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H2,30,31,32).
What are the key properties of 2-[4,10-bis(carboxymethyl)-7-(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanedioic acid?
2-[4,10-bis(carboxymethyl)-7-(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanedioic acid has a molecular weight of 498.43 g/mol, XLogP of -2.56, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,10-bis(carboxymethyl)-7-(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanedioic acid is sourced from PubChem (CID 44634005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).