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

C36H46LuN10O4 — CID 176736657

IUPAC2-[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
SMILESCC(C)(N)c1nnn2c1-c1cccc(n1)CN1CCN(CC(=O)O)CCN(CCN(CC(=O)O)CC1)Cc1cc(-c3ccccc3)cc(n1)C2.[Lu]
InChIInChI=1S/C36H46N10O4.Lu/c1-36(2,37)35-34-31-10-6-9-28(39-31)21-42-11-15-44(24-32(47)48)17-13-43(14-18-45(16-12-42)25-33(49)50)22-29-19-27(26-7-4-3-5-8-26)20-30(38-29)23-46(34)41-40-35;/h3-10,19-20H,11-18,21-25,37H2,1-2H3,(H,47,48)(H,49,50);
InChIKeyYMPLQBFQUVYXIM-UHFFFAOYSA-N
MW857.80 g/mol
LogP2.05
Rot. Bonds6

About 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

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 (PubChem CID 176736657) has the molecular formula C36H46LuN10O4 and a molecular weight of 857.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID176736657
Molecular FormulaC36H46LuN10O4
Molecular Weight857.80 g/mol
Exact Mass857.31
IUPAC Name2-[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
SMILESCC(C)(N)c1nnn2c1-c1cccc(n1)CN1CCN(CC(=O)O)CCN(CCN(CC(=O)O)CC1)Cc1cc(-c3ccccc3)cc(n1)C2.[Lu]
InChIInChI=1S/C36H46N10O4.Lu/c1-36(2,37)35-34-31-10-6-9-28(39-31)21-42-11-15-44(24-32(47)48)17-13-43(14-18-45(16-12-42)25-33(49)50)22-29-19-27(26-7-4-3-5-8-26)20-30(38-29)23-46(34)41-40-35;/h3-10,19-20H,11-18,21-25,37H2,1-2H3,(H,47,48)(H,49,50);
InChIKeyYMPLQBFQUVYXIM-UHFFFAOYSA-N
XLogP2.05
TPSA170.07 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.80
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 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 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;europium
CID 176736688
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-(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-[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-[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-[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-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;methanamine
CID 177035894
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
(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-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;manganese
CID 140596228
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-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]acetic acid
CID 82167521

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(N)c1nnn2c1-c1cccc(n1)CN1CCN(CC(=O)O)CCN(CCN(CC(=O)O)CC1)Cc1cc(-c3ccccc3)cc(n1)C2.[Lu].
What is the InChIKey of 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?
The InChIKey is YMPLQBFQUVYXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N10O4.Lu/c1-36(2,37)35-34-31-10-6-9-28(39-31)21-42-11-15-44(24-32(47)48)17-13-43(14-18-45(16-12-42)25-33(49)50)22-29-19-27(26-7-4-3-5-8-26)20-30(38-29)23-46(34)41-40-35;/h3-10,19-20H,11-18,21-25,37H2,1-2H3,(H,47,48)(H,49,50);.
What are the key properties of 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?
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 has a molecular weight of 857.80 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176736657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).