2-[4,8-bis(carboxymethyl)-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid

C23H31F5N4O6 — CID 19436670

IUPAC2-[4,8-bis(carboxymethyl)-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(CC(=O)O)CCN(Cc2c(F)c(F)c(F)c(F)c2F)CCCN(CC(=O)O)CC1
InChIInChI=1S/C23H31F5N4O6/c24-19-15(20(25)22(27)23(28)21(19)26)11-29-3-1-4-31(13-17(35)36)9-10-32(14-18(37)38)6-2-5-30(8-7-29)12-16(33)34/h1-14H2,(H,33,34)(H,35,36)(H,37,38)
InChIKeyVAYLRKVMQTVKLI-UHFFFAOYSA-N
MW554.51 g/mol
LogP1.14
Rot. Bonds8

About 2-[4,8-bis(carboxymethyl)-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid

2-[4,8-bis(carboxymethyl)-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid (PubChem CID 19436670) has the molecular formula C23H31F5N4O6 and a molecular weight of 554.51 g/mol. Its IUPAC name is 2-[4,8-bis(carboxymethyl)-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,8-bis(carboxymethyl)-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
PubChem CID19436670
Molecular FormulaC23H31F5N4O6
Molecular Weight554.51 g/mol
Exact Mass554.22
IUPAC Name2-[4,8-bis(carboxymethyl)-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(CC(=O)O)CCN(Cc2c(F)c(F)c(F)c(F)c2F)CCCN(CC(=O)O)CC1
InChIInChI=1S/C23H31F5N4O6/c24-19-15(20(25)22(27)23(28)21(19)26)11-29-3-1-4-31(13-17(35)36)9-10-32(14-18(37)38)6-2-5-30(8-7-29)12-16(33)34/h1-14H2,(H,33,34)(H,35,36)(H,37,38)
InChIKeyVAYLRKVMQTVKLI-UHFFFAOYSA-N
XLogP1.14
TPSA124.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.51
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 560964
N-(2-Aminoethyl)-N-benzylglycine Bis(trifluoroacetate)
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2-[11-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 19436666
2-[4-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 19436677
2-[Bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)-[2-[(2,3,4,5,6-pentafluorophenyl)methylamino]ethyl]azanium
CID 54016099
2-[4,11-Bis(carboxymethyl)-8-[difluoro-(2,3,4-trifluorophenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 54573840
2-[2-[Bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetic acid
CID 67844334
2-[2-(Diethylamino)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 85851368
2-[2-[Bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]ethyl]amino]acetic acid
CID 88458358
2-[2-[Bis(carboxymethyl)amino]ethyl-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(carboxymethyl)amino]ethyl]amino]acetic acid
CID 88458378
2-[4,7-Bis(carboxymethyl)-10-[(2,6-difluorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 138673458
2-[7-(Carboxymethyl)-4,10-bis[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 138673467

Frequently Asked Questions

What is the IUPAC name of 2-[4,8-bis(carboxymethyl)-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
The IUPAC name of 2-[4,8-bis(carboxymethyl)-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid (CID 19436670) is 2-[4,8-bis(carboxymethyl)-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,8-bis(carboxymethyl)-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
The canonical SMILES for 2-[4,8-bis(carboxymethyl)-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid is O=C(O)CN1CCCN(CC(=O)O)CCN(Cc2c(F)c(F)c(F)c(F)c2F)CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,8-bis(carboxymethyl)-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
The InChIKey is VAYLRKVMQTVKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F5N4O6/c24-19-15(20(25)22(27)23(28)21(19)26)11-29-3-1-4-31(13-17(35)36)9-10-32(14-18(37)38)6-2-5-30(8-7-29)12-16(33)34/h1-14H2,(H,33,34)(H,35,36)(H,37,38).
What are the key properties of 2-[4,8-bis(carboxymethyl)-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
2-[4,8-bis(carboxymethyl)-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid has a molecular weight of 554.51 g/mol, XLogP of 1.14, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,8-bis(carboxymethyl)-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid is sourced from PubChem (CID 19436670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).