(2R)-5-[[(2S)-1-[[(2R)-1-[4-[[4-[3-butanoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;lutetium

C79H105LuN15O18 — CID 165097844

About (2R)-5-[[(2S)-1-[[(2R)-1-[4-[[4-[3-butanoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;lutetium

(2R)-5-[[(2S)-1-[[(2R)-1-[4-[[4-[3-butanoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;lutetium (PubChem CID 165097844) has the molecular formula C79H105LuN15O18 and a molecular weight of 1727.76 g/mol. Its IUPAC name is (2R)-5-[[(2S)-1-[[(2R)-1-[4-[[4-[3-butanoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;lutetium.

Molecular Properties

• Compound Name: (2R)-5-[[(2S)-1-[[(2R)-1-[4-[[4-[3-butanoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;lutetium
• PubChem CID: 165097844
• Molecular Formula: C79H105LuN15O18
• Molecular Weight: 1727.76 g/mol
• Exact Mass: 1726.72
• IUPAC Name: (2R)-5-[[(2S)-1-[[(2R)-1-[4-[[4-[3-butanoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;lutetium
• SMILES: CCCC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CC2CCN(C(=O)[C@@H](C)NC(=O)[C@H](CC(=O)N3CCC(Cc4ccc(-n5c(C(=O)NCC)nnc5-c5cc(C(C)C)c(O)cc5O)cc4)CC3)NC(=O)CC[C@H](C(=O)O)N3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)CC2)cc1.[Lu]
• InChI: InChI=1S/C79H105N15O18.Lu/c1-8-10-62(95)74-85-83-72(58-39-56(47(3)4)63(96)42-65(58)98)93(74)54-15-11-50(12-16-54)38-53-23-27-92(28-24-53)78(110)49(7)81-76(108)60(82-67(100)20-19-61(79(111)112)90-35-33-88(45-70(104)105)31-29-87(44-69(102)103)30-32-89(34-36-90)46-71(106)107)41-68(101)91-25-21-52(22-26-91)37-51-13-17-55(18-14-51)94-73(84-86-75(94)77(109)80-9-2)59-40-57(48(5)6)64(97)43-66(59)99;/h11-18,39-40,42-43,47-49,52-53,60-61,96-99H,8-10,19-38,41,44-46H2,1-7H3,(H,80,109)(H,81,108)(H,82,100)(H,102,103)(H,104,105)(H,106,107)(H,111,112);/t49-,60+,61-;/m1./s1
• InChIKey: GPFBGZCWBDFLPI-XGHYVDKUSA-N
• XLogP: 5.33
• TPSA: 449.49 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 24
• Rotatable Bonds: 32
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1727.76
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[[(2S)-1-[[(2R)-1-[4-[[4-[3-butanoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;lutetium?

The IUPAC name of (2R)-5-[[(2S)-1-[[(2R)-1-[4-[[4-[3-butanoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;lutetium (CID 165097844) is (2R)-5-[[(2S)-1-[[(2R)-1-[4-[[4-[3-butanoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;lutetium.

What is the SMILES notation for (2R)-5-[[(2S)-1-[[(2R)-1-[4-[[4-[3-butanoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;lutetium?

The canonical SMILES for (2R)-5-[[(2S)-1-[[(2R)-1-[4-[[4-[3-butanoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;lutetium is CCCC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CC2CCN(C(=O)[C@@H](C)NC(=O)[C@H](CC(=O)N3CCC(Cc4ccc(-n5c(C(=O)NCC)nnc5-c5cc(C(C)C)c(O)cc5O)cc4)CC3)NC(=O)CC[C@H](C(=O)O)N3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)CC2)cc1.[Lu].

What is the InChIKey of (2R)-5-[[(2S)-1-[[(2R)-1-[4-[[4-[3-butanoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;lutetium?

The InChIKey is GPFBGZCWBDFLPI-XGHYVDKUSA-N. The full InChI is InChI=1S/C79H105N15O18.Lu/c1-8-10-62(95)74-85-83-72(58-39-56(47(3)4)63(96)42-65(58)98)93(74)54-15-11-50(12-16-54)38-53-23-27-92(28-24-53)78(110)49(7)81-76(108)60(82-67(100)20-19-61(79(111)112)90-35-33-88(45-70(104)105)31-29-87(44-69(102)103)30-32-89(34-36-90)46-71(106)107)41-68(101)91-25-21-52(22-26-91)37-51-13-17-55(18-14-51)94-73(84-86-75(94)77(109)80-9-2)59-40-57(48(5)6)64(97)43-66(59)99;/h11-18,39-40,42-43,47-49,52-53,60-61,96-99H,8-10,19-38,41,44-46H2,1-7H3,(H,80,109)(H,81,108)(H,82,100)(H,102,103)(H,104,105)(H,106,107)(H,111,112);/t49-,60+,61-;/m1./s1.

What are the key properties of (2R)-5-[[(2S)-1-[[(2R)-1-[4-[[4-[3-butanoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;lutetium?

(2R)-5-[[(2S)-1-[[(2R)-1-[4-[[4-[3-butanoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;lutetium has a molecular weight of 1727.76 g/mol, XLogP of 5.33, 32 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-[[(2S)-1-[[(2R)-1-[4-[[4-[3-butanoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;lutetium is sourced from PubChem (CID 165097844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).