2-[28-(carboxymethyl)-16-phenyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;europium

C33H39EuN9O4 — CID 176736688

IUPAC2-[28-(carboxymethyl)-16-phenyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;europium
SMILESO=C(O)CN1CCN2CCN(CC(=O)O)CCN(CC1)Cc1cccc(n1)-c1cnnn1Cc1cc(-c3ccccc3)cc(n1)C2.[Eu]
InChIInChI=1S/C33H39N9O4.Eu/c43-32(44)23-40-13-9-38-10-14-41(24-33(45)46)16-12-39(11-15-40)21-28-17-26(25-5-2-1-3-6-25)18-29(35-28)22-42-31(19-34-37-42)30-8-4-7-27(20-38)36-30;/h1-8,17-19H,9-16,20-24H2,(H,43,44)(H,45,46);
InChIKeyZNUMEUZFNSCFGO-UHFFFAOYSA-N
MW777.70 g/mol
LogP1.85
Rot. Bonds5

About 2-[28-(carboxymethyl)-16-phenyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;europium

2-[28-(carboxymethyl)-16-phenyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;europium (PubChem CID 176736688) has the molecular formula C33H39EuN9O4 and a molecular weight of 777.70 g/mol. Its IUPAC name is 2-[28-(carboxymethyl)-16-phenyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;europium.

Molecular Properties

Compound Name2-[28-(carboxymethyl)-16-phenyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;europium
PubChem CID176736688
Molecular FormulaC33H39EuN9O4
Molecular Weight777.70 g/mol
Exact Mass778.23
IUPAC Name2-[28-(carboxymethyl)-16-phenyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;europium
SMILESO=C(O)CN1CCN2CCN(CC(=O)O)CCN(CC1)Cc1cccc(n1)-c1cnnn1Cc1cc(-c3ccccc3)cc(n1)C2.[Eu]
InChIInChI=1S/C33H39N9O4.Eu/c43-32(44)23-40-13-9-38-10-14-41(24-33(45)46)16-12-39(11-15-40)21-28-17-26(25-5-2-1-3-6-25)18-29(35-28)22-42-31(19-34-37-42)30-8-4-7-27(20-38)36-30;/h1-8,17-19H,9-16,20-24H2,(H,43,44)(H,45,46);
InChIKeyZNUMEUZFNSCFGO-UHFFFAOYSA-N
XLogP1.85
TPSA144.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.70
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[28-(carboxymethyl)-16-phenyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;europium with MolForge

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Related Compounds

2-[28-(carboxymethyl)-16-phenyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;zinc
CID 176736610
2-[28-(carboxymethyl)-16-ethynyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;europium
CID 176736772
2-[28-(carboxymethyl)-16-(trifluoromethyl)-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid
CID 176736603
2-[9-(2-aminopropan-2-yl)-28-(carboxymethyl)-16-phenyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;lutetium
CID 176736657
(2R)-2-[28-[(1R)-1-carboxyethyl]-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]propanoic acid;lutetium
CID 176736669
2-[16-[4-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]phenyl]-28-(carboxymethyl)-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid
CID 176736675
2-[9-(carboxymethyl)-6-propan-2-yl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid
CID 177080556
2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;manganese
CID 140596228
2-[13-amino-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid
CID 18517251
2-[25-(carboxymethyl)-9-oxa-1,17,20,25-tetrazatetracyclo[15.5.5.03,8.010,15]heptacosa-3,5,7,10,12,14-hexaen-20-yl]acetic acid
CID 139139450
2-[9-(carboxymethyl)-6-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;ethane
CID 166074887
2-[9-(carboxymethyl)-6-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;methanamine
CID 177035894

Frequently Asked Questions

What is the IUPAC name of 2-[28-(carboxymethyl)-16-phenyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;europium?
The IUPAC name of 2-[28-(carboxymethyl)-16-phenyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;europium (CID 176736688) is 2-[28-(carboxymethyl)-16-phenyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;europium.
What is the SMILES notation for 2-[28-(carboxymethyl)-16-phenyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;europium?
The canonical SMILES for 2-[28-(carboxymethyl)-16-phenyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;europium is O=C(O)CN1CCN2CCN(CC(=O)O)CCN(CC1)Cc1cccc(n1)-c1cnnn1Cc1cc(-c3ccccc3)cc(n1)C2.[Eu].
What is the InChIKey of 2-[28-(carboxymethyl)-16-phenyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;europium?
The InChIKey is ZNUMEUZFNSCFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N9O4.Eu/c43-32(44)23-40-13-9-38-10-14-41(24-33(45)46)16-12-39(11-15-40)21-28-17-26(25-5-2-1-3-6-25)18-29(35-28)22-42-31(19-34-37-42)30-8-4-7-27(20-38)36-30;/h1-8,17-19H,9-16,20-24H2,(H,43,44)(H,45,46);.
What are the key properties of 2-[28-(carboxymethyl)-16-phenyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;europium?
2-[28-(carboxymethyl)-16-phenyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;europium has a molecular weight of 777.70 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[28-(carboxymethyl)-16-phenyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;europium is sourced from PubChem (CID 176736688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).