(4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-6-[[(4R)-4-carboxy-4-[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl(methyl)amino]ethyl]amino]ethyl]amino]ethyl-ethylamino]butanoyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;lutetium

C117H164ILuN25O33 — CID 164792655

About (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-6-[[(4R)-4-carboxy-4-[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl(methyl)amino]ethyl]amino]ethyl]amino]ethyl-ethylamino]butanoyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;lutetium

(4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-6-[[(4R)-4-carboxy-4-[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl(methyl)amino]ethyl]amino]ethyl]amino]ethyl-ethylamino]butanoyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;lutetium (PubChem CID 164792655) has the molecular formula C117H164ILuN25O33 and a molecular weight of 2750.61 g/mol. Its IUPAC name is (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-6-[[(4R)-4-carboxy-4-[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl(methyl)amino]ethyl]amino]ethyl]amino]ethyl-ethylamino]butanoyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;lutetium.

Molecular Properties

• Compound Name: (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-6-[[(4R)-4-carboxy-4-[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl(methyl)amino]ethyl]amino]ethyl]amino]ethyl-ethylamino]butanoyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;lutetium
• PubChem CID: 164792655
• Molecular Formula: C117H164ILuN25O33
• Molecular Weight: 2750.61 g/mol
• Exact Mass: 2749.04
• IUPAC Name: (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-6-[[(4R)-4-carboxy-4-[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl(methyl)amino]ethyl]amino]ethyl]amino]ethyl-ethylamino]butanoyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;lutetium
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)C[C@H](NC(=O)CCNC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=O)CC[C@H](C(=O)O)N(CC)CCN(CCN(CCN(C)CC(=O)O)CC(=O)O)CC(=O)O)NC(=O)CCCc3ccc(I)cc3)C(=O)N[C@H](C)C(=O)N3CCN(Cc4ccc(-n5c(C(=O)NCC)nnc5-c5cc(C(C)C)c(O)cc5O)cc4)CC3)CC2)cc1.[Lu]
• InChI: InChI=1S/C117H164IN25O33.Lu/c1-10-119-114(170)107-132-130-105(82-60-80(71(4)5)90(144)63-92(82)146)142(107)78-27-21-75(22-28-78)65-135-48-53-140(54-49-135)98(152)62-88(113(169)124-73(8)116(172)141-55-50-136(51-56-141)66-76-23-29-79(30-24-76)143-106(131-133-108(143)115(171)120-11-2)83-61-81(72(6)7)91(145)64-93(83)147)127-96(150)39-41-122-110(166)85(31-36-99(153)154)128-112(168)87(33-38-101(157)158)129-111(167)86(32-37-100(155)156)126-97(151)70-176-59-58-175-57-42-123-109(165)84(125-95(149)18-15-16-74-19-25-77(118)26-20-74)17-13-14-40-121-94(148)35-34-89(117(173)174)139(12-3)52-47-138(69-104(163)164)46-45-137(68-103(161)162)44-43-134(9)67-102(159)160;/h19-30,60-61,63-64,71-73,84-89,144-147H,10-18,31-59,62,65-70H2,1-9H3,(H,119,170)(H,120,171)(H,121,148)(H,122,166)(H,123,165)(H,124,169)(H,125,149)(H,126,151)(H,127,150)(H,128,168)(H,129,167)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,173,174);/t73-,84+,85-,86-,87-,88+,89-;/m1./s1
• InChIKey: ZKZAWQUKEGFSLK-YCELDJIRSA-N
• XLogP: 1.57
• TPSA: 802.06 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 38
• Rotatable Bonds: 78
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2750.61
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-6-[[(4R)-4-carboxy-4-[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl(methyl)amino]ethyl]amino]ethyl]amino]ethyl-ethylamino]butanoyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;lutetium?

The IUPAC name of (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-6-[[(4R)-4-carboxy-4-[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl(methyl)amino]ethyl]amino]ethyl]amino]ethyl-ethylamino]butanoyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;lutetium (CID 164792655) is (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-6-[[(4R)-4-carboxy-4-[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl(methyl)amino]ethyl]amino]ethyl]amino]ethyl-ethylamino]butanoyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;lutetium.

What is the SMILES notation for (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-6-[[(4R)-4-carboxy-4-[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl(methyl)amino]ethyl]amino]ethyl]amino]ethyl-ethylamino]butanoyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;lutetium?

The canonical SMILES for (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-6-[[(4R)-4-carboxy-4-[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl(methyl)amino]ethyl]amino]ethyl]amino]ethyl-ethylamino]butanoyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;lutetium is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)C[C@H](NC(=O)CCNC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=O)CC[C@H](C(=O)O)N(CC)CCN(CCN(CCN(C)CC(=O)O)CC(=O)O)CC(=O)O)NC(=O)CCCc3ccc(I)cc3)C(=O)N[C@H](C)C(=O)N3CCN(Cc4ccc(-n5c(C(=O)NCC)nnc5-c5cc(C(C)C)c(O)cc5O)cc4)CC3)CC2)cc1.[Lu].

What is the InChIKey of (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-6-[[(4R)-4-carboxy-4-[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl(methyl)amino]ethyl]amino]ethyl]amino]ethyl-ethylamino]butanoyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;lutetium?

The InChIKey is ZKZAWQUKEGFSLK-YCELDJIRSA-N. The full InChI is InChI=1S/C117H164IN25O33.Lu/c1-10-119-114(170)107-132-130-105(82-60-80(71(4)5)90(144)63-92(82)146)142(107)78-27-21-75(22-28-78)65-135-48-53-140(54-49-135)98(152)62-88(113(169)124-73(8)116(172)141-55-50-136(51-56-141)66-76-23-29-79(30-24-76)143-106(131-133-108(143)115(171)120-11-2)83-61-81(72(6)7)91(145)64-93(83)147)127-96(150)39-41-122-110(166)85(31-36-99(153)154)128-112(168)87(33-38-101(157)158)129-111(167)86(32-37-100(155)156)126-97(151)70-176-59-58-175-57-42-123-109(165)84(125-95(149)18-15-16-74-19-25-77(118)26-20-74)17-13-14-40-121-94(148)35-34-89(117(173)174)139(12-3)52-47-138(69-104(163)164)46-45-137(68-103(161)162)44-43-134(9)67-102(159)160;/h19-30,60-61,63-64,71-73,84-89,144-147H,10-18,31-59,62,65-70H2,1-9H3,(H,119,170)(H,120,171)(H,121,148)(H,122,166)(H,123,165)(H,124,169)(H,125,149)(H,126,151)(H,127,150)(H,128,168)(H,129,167)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,173,174);/t73-,84+,85-,86-,87-,88+,89-;/m1./s1.

What are the key properties of (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-6-[[(4R)-4-carboxy-4-[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl(methyl)amino]ethyl]amino]ethyl]amino]ethyl-ethylamino]butanoyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;lutetium?

(4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-6-[[(4R)-4-carboxy-4-[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl(methyl)amino]ethyl]amino]ethyl]amino]ethyl-ethylamino]butanoyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;lutetium has a molecular weight of 2750.61 g/mol, XLogP of 1.57, 78 rotatable bonds, 22 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-6-[[(4R)-4-carboxy-4-[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl(methyl)amino]ethyl]amino]ethyl]amino]ethyl-ethylamino]butanoyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;lutetium is sourced from PubChem (CID 164792655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).