(4R)-4-[[2-[2-[2-[[(2S)-6-[[2-[[2-[[(2S)-6-amino-2-[[2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2R)-5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;lutetium

C129H183ILuN30O37 — CID 164792735

IUPAC(4R)-4-[[2-[2-[2-[[(2S)-6-[[2-[[2-[[(2S)-6-amino-2-[[2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2R)-5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;lutetium
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)CCNC(=O)[C@@H](CCC(=O)N3CCN(Cc4ccc(-n5c(C(=O)NCC)nnc5-c5cc(C(C)C)c(O)cc5O)cc4)CC3)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)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CC[C@H](C(=O)O)N3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)NC(=O)CCCc3ccc(I)cc3)CC2)cc1.[Lu]
InChIInChI=1S/C129H183IN30O37.Lu/c1-7-132-127(192)119-149-147-117(89-66-87(79(3)4)98(161)68-100(89)163)159(119)85-26-20-82(21-27-85)73-151-53-59-157(60-54-151)109(172)36-30-93(122(187)136-45-41-110(173)158-61-55-152(56-62-158)74-83-22-28-86(29-23-83)160-118(148-150-120(160)128(193)133-8-2)90-67-88(80(5)6)99(162)69-101(90)164)142-104(167)40-44-135-123(188)94(31-37-111(174)175)145-126(191)96(33-39-113(178)179)146-125(190)95(32-38-112(176)177)144-108(171)78-197-65-64-196-63-46-137-121(186)91(141-103(166)17-13-14-81-18-24-84(130)25-19-81)16-10-12-43-134-105(168)70-139-106(169)71-140-124(189)92(15-9-11-42-131)143-107(170)72-138-102(165)35-34-97(129(194)195)156-57-51-154(76-115(182)183)49-47-153(75-114(180)181)48-50-155(52-58-156)77-116(184)185;/h18-29,66-69,79-80,91-97,161-164H,7-17,30-65,70-78,131H2,1-6H3,(H,132,192)(H,133,193)(H,134,168)(H,135,188)(H,136,187)(H,137,186)(H,138,165)(H,139,169)(H,140,189)(H,141,166)(H,142,167)(H,143,170)(H,144,171)(H,145,191)(H,146,190)(H,174,175)(H,176,177)(H,178,179)(H,180,181)(H,182,183)(H,184,185)(H,194,195);/t91-,92-,93+,94+,95+,96+,97+;/m0./s1
InChIKeyFOVOHRQZRQAPLK-YUKZDVAVSA-N
MW3047.93 g/mol
LogP-1.72
Rot. Bonds82

About (4R)-4-[[2-[2-[2-[[(2S)-6-[[2-[[2-[[(2S)-6-amino-2-[[2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2R)-5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;lutetium

(4R)-4-[[2-[2-[2-[[(2S)-6-[[2-[[2-[[(2S)-6-amino-2-[[2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2R)-5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;lutetium (PubChem CID 164792735) has the molecular formula C129H183ILuN30O37 and a molecular weight of 3047.93 g/mol. Its IUPAC name is (4R)-4-[[2-[2-[2-[[(2S)-6-[[2-[[2-[[(2S)-6-amino-2-[[2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2R)-5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;lutetium.

Molecular Properties

Compound Name(4R)-4-[[2-[2-[2-[[(2S)-6-[[2-[[2-[[(2S)-6-amino-2-[[2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2R)-5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;lutetium
PubChem CID164792735
Molecular FormulaC129H183ILuN30O37
Molecular Weight3047.93 g/mol
Exact Mass3046.18
IUPAC Name(4R)-4-[[2-[2-[2-[[(2S)-6-[[2-[[2-[[(2S)-6-amino-2-[[2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2R)-5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;lutetium
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)CCNC(=O)[C@@H](CCC(=O)N3CCN(Cc4ccc(-n5c(C(=O)NCC)nnc5-c5cc(C(C)C)c(O)cc5O)cc4)CC3)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)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CC[C@H](C(=O)O)N3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)NC(=O)CCCc3ccc(I)cc3)CC2)cc1.[Lu]
InChIInChI=1S/C129H183IN30O37.Lu/c1-7-132-127(192)119-149-147-117(89-66-87(79(3)4)98(161)68-100(89)163)159(119)85-26-20-82(21-27-85)73-151-53-59-157(60-54-151)109(172)36-30-93(122(187)136-45-41-110(173)158-61-55-152(56-62-158)74-83-22-28-86(29-23-83)160-118(148-150-120(160)128(193)133-8-2)90-67-88(80(5)6)99(162)69-101(90)164)142-104(167)40-44-135-123(188)94(31-37-111(174)175)145-126(191)96(33-39-113(178)179)146-125(190)95(32-38-112(176)177)144-108(171)78-197-65-64-196-63-46-137-121(186)91(141-103(166)17-13-14-81-18-24-84(130)25-19-81)16-10-12-43-134-105(168)70-139-106(169)71-140-124(189)92(15-9-11-42-131)143-107(170)72-138-102(165)35-34-97(129(194)195)156-57-51-154(76-115(182)183)49-47-153(75-114(180)181)48-50-155(52-58-156)77-116(184)185;/h18-29,66-69,79-80,91-97,161-164H,7-17,30-65,70-78,131H2,1-6H3,(H,132,192)(H,133,193)(H,134,168)(H,135,188)(H,136,187)(H,137,186)(H,138,165)(H,139,169)(H,140,189)(H,141,166)(H,142,167)(H,143,170)(H,144,171)(H,145,191)(H,146,190)(H,174,175)(H,176,177)(H,178,179)(H,180,181)(H,182,183)(H,184,185)(H,194,195);/t91-,92-,93+,94+,95+,96+,97+;/m0./s1
InChIKeyFOVOHRQZRQAPLK-YUKZDVAVSA-N
XLogP-1.72
TPSA944.48 Ų
H-Bond Donors27
H-Bond Acceptors43
Rotatable Bonds82
Heavy Atoms198
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003047.93
LogP ≤ 5-1.72
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

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

Analyze (4R)-4-[[2-[2-[2-[[(2S)-6-[[2-[[2-[[(2S)-6-amino-2-[[2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2R)-5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;lutetium with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[2-[2-[2-[[(2S)-6-[[2-[[2-[[(2S)-6-amino-2-[[2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2R)-5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;lutetium?
The IUPAC name of (4R)-4-[[2-[2-[2-[[(2S)-6-[[2-[[2-[[(2S)-6-amino-2-[[2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2R)-5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;lutetium (CID 164792735) is (4R)-4-[[2-[2-[2-[[(2S)-6-[[2-[[2-[[(2S)-6-amino-2-[[2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2R)-5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;lutetium.
What is the SMILES notation for (4R)-4-[[2-[2-[2-[[(2S)-6-[[2-[[2-[[(2S)-6-amino-2-[[2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2R)-5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;lutetium?
The canonical SMILES for (4R)-4-[[2-[2-[2-[[(2S)-6-[[2-[[2-[[(2S)-6-amino-2-[[2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2R)-5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;lutetium is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)CCNC(=O)[C@@H](CCC(=O)N3CCN(Cc4ccc(-n5c(C(=O)NCC)nnc5-c5cc(C(C)C)c(O)cc5O)cc4)CC3)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)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CC[C@H](C(=O)O)N3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)NC(=O)CCCc3ccc(I)cc3)CC2)cc1.[Lu].
What is the InChIKey of (4R)-4-[[2-[2-[2-[[(2S)-6-[[2-[[2-[[(2S)-6-amino-2-[[2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2R)-5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;lutetium?
The InChIKey is FOVOHRQZRQAPLK-YUKZDVAVSA-N. The full InChI is InChI=1S/C129H183IN30O37.Lu/c1-7-132-127(192)119-149-147-117(89-66-87(79(3)4)98(161)68-100(89)163)159(119)85-26-20-82(21-27-85)73-151-53-59-157(60-54-151)109(172)36-30-93(122(187)136-45-41-110(173)158-61-55-152(56-62-158)74-83-22-28-86(29-23-83)160-118(148-150-120(160)128(193)133-8-2)90-67-88(80(5)6)99(162)69-101(90)164)142-104(167)40-44-135-123(188)94(31-37-111(174)175)145-126(191)96(33-39-113(178)179)146-125(190)95(32-38-112(176)177)144-108(171)78-197-65-64-196-63-46-137-121(186)91(141-103(166)17-13-14-81-18-24-84(130)25-19-81)16-10-12-43-134-105(168)70-139-106(169)71-140-124(189)92(15-9-11-42-131)143-107(170)72-138-102(165)35-34-97(129(194)195)156-57-51-154(76-115(182)183)49-47-153(75-114(180)181)48-50-155(52-58-156)77-116(184)185;/h18-29,66-69,79-80,91-97,161-164H,7-17,30-65,70-78,131H2,1-6H3,(H,132,192)(H,133,193)(H,134,168)(H,135,188)(H,136,187)(H,137,186)(H,138,165)(H,139,169)(H,140,189)(H,141,166)(H,142,167)(H,143,170)(H,144,171)(H,145,191)(H,146,190)(H,174,175)(H,176,177)(H,178,179)(H,180,181)(H,182,183)(H,184,185)(H,194,195);/t91-,92-,93+,94+,95+,96+,97+;/m0./s1.
What are the key properties of (4R)-4-[[2-[2-[2-[[(2S)-6-[[2-[[2-[[(2S)-6-amino-2-[[2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2R)-5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;lutetium?
(4R)-4-[[2-[2-[2-[[(2S)-6-[[2-[[2-[[(2S)-6-amino-2-[[2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2R)-5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;lutetium has a molecular weight of 3047.93 g/mol, XLogP of -1.72, 82 rotatable bonds, 27 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[2-[2-[2-[[(2S)-6-[[2-[[2-[[(2S)-6-amino-2-[[2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2R)-5-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;lutetium is sourced from PubChem (CID 164792735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).