2-[7-(carboxymethyl)-4,10-bis[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C26H26F10N4O4 — CID 138673467

IUPAC2-[7-(carboxymethyl)-4,10-bis[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(Cc2c(F)c(F)c(F)c(F)c2F)CCN(CC(=O)O)CCN(Cc2c(F)c(F)c(F)c(F)c2F)CC1
InChIInChI=1S/C26H26F10N4O4/c27-17-13(18(28)22(32)25(35)21(17)31)9-37-1-5-39(11-15(41)42)7-3-38(4-8-40(6-2-37)12-16(43)44)10-14-19(29)23(33)26(36)24(34)20(14)30/h1-12H2,(H,41,42)(H,43,44)
InChIKeyIBMRJBPSUDEWCD-UHFFFAOYSA-N
MW648.50 g/mol
LogP3.17
Rot. Bonds8

About 2-[7-(carboxymethyl)-4,10-bis[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[7-(carboxymethyl)-4,10-bis[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 138673467) has the molecular formula C26H26F10N4O4 and a molecular weight of 648.50 g/mol. Its IUPAC name is 2-[7-(carboxymethyl)-4,10-bis[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(carboxymethyl)-4,10-bis[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID138673467
Molecular FormulaC26H26F10N4O4
Molecular Weight648.50 g/mol
Exact Mass648.18
IUPAC Name2-[7-(carboxymethyl)-4,10-bis[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(Cc2c(F)c(F)c(F)c(F)c2F)CCN(CC(=O)O)CCN(Cc2c(F)c(F)c(F)c(F)c2F)CC1
InChIInChI=1S/C26H26F10N4O4/c27-17-13(18(28)22(32)25(35)21(17)31)9-37-1-5-39(11-15(41)42)7-3-38(4-8-40(6-2-37)12-16(43)44)10-14-19(29)23(33)26(36)24(34)20(14)30/h1-12H2,(H,41,42)(H,43,44)
InChIKeyIBMRJBPSUDEWCD-UHFFFAOYSA-N
XLogP3.17
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.50
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[7-(carboxymethyl)-4,10-bis[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[7-(carboxymethyl)-4,10-bis[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[7-(carboxymethyl)-4,10-bis[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 138673467) is 2-[7-(carboxymethyl)-4,10-bis[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[7-(carboxymethyl)-4,10-bis[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[7-(carboxymethyl)-4,10-bis[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(Cc2c(F)c(F)c(F)c(F)c2F)CCN(CC(=O)O)CCN(Cc2c(F)c(F)c(F)c(F)c2F)CC1.
What is the InChIKey of 2-[7-(carboxymethyl)-4,10-bis[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is IBMRJBPSUDEWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F10N4O4/c27-17-13(18(28)22(32)25(35)21(17)31)9-37-1-5-39(11-15(41)42)7-3-38(4-8-40(6-2-37)12-16(43)44)10-14-19(29)23(33)26(36)24(34)20(14)30/h1-12H2,(H,41,42)(H,43,44).
What are the key properties of 2-[7-(carboxymethyl)-4,10-bis[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[7-(carboxymethyl)-4,10-bis[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 648.50 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(carboxymethyl)-4,10-bis[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 138673467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).