2-[4-[(1S)-4-[[(2R,5S)-5-benzyl-6-[[(1R)-1-carboxy-5-[[(14S)-14-carboxy-14-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-8-oxotetradecanoyl]amino]pentyl]amino]-1-(4-hydroxy-3-iodophenyl)-3,6-dioxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;lutetium

C65H93ILuN9O23- — CID 162243541

IUPAC2-[4-[(1S)-4-[[(2R,5S)-5-benzyl-6-[[(1R)-1-carboxy-5-[[(14S)-14-carboxy-14-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-8-oxotetradecanoyl]amino]pentyl]amino]-1-(4-hydroxy-3-iodophenyl)-3,6-dioxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;lutetium
SMILESO=C([O-])CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN([C@@H](CCC(=O)N[C@H](Cc2ccc(O)c(I)c2)C(=O)C[C@H](Cc2ccccc2)C(=O)N[C@H](CCCCNC(=O)CCCCCCC(=O)CCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)CC1.[Lu]
InChIInChI=1S/C65H94IN9O23.Lu/c66-46-36-43(20-23-52(46)77)37-50(68-55(80)24-22-51(64(96)97)75-33-31-73(40-58(85)86)29-27-72(39-57(83)84)28-30-74(32-34-75)41-59(87)88)53(78)38-44(35-42-13-5-3-6-14-42)60(89)69-47(61(90)91)18-11-12-26-67-54(79)19-10-2-1-7-15-45(76)16-8-4-9-17-48(62(92)93)70-65(98)71-49(63(94)95)21-25-56(81)82;/h3,5-6,13-14,20,23,36,44,47-51,77H,1-2,4,7-12,15-19,21-22,24-35,37-41H2,(H,67,79)(H,68,80)(H,69,89)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H2,70,71,98);/p-1/t44-,47+,48-,49-,50+,51-;/m0./s1
InChIKeyWPVYYLTXYYTAJQ-WFQKYWCPSA-M
MW1670.37 g/mol
LogP1.00
Rot. Bonds47

About 2-[4-[(1S)-4-[[(2R,5S)-5-benzyl-6-[[(1R)-1-carboxy-5-[[(14S)-14-carboxy-14-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-8-oxotetradecanoyl]amino]pentyl]amino]-1-(4-hydroxy-3-iodophenyl)-3,6-dioxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;lutetium

2-[4-[(1S)-4-[[(2R,5S)-5-benzyl-6-[[(1R)-1-carboxy-5-[[(14S)-14-carboxy-14-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-8-oxotetradecanoyl]amino]pentyl]amino]-1-(4-hydroxy-3-iodophenyl)-3,6-dioxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;lutetium (PubChem CID 162243541) has the molecular formula C65H93ILuN9O23- and a molecular weight of 1670.37 g/mol. Its IUPAC name is 2-[4-[(1S)-4-[[(2R,5S)-5-benzyl-6-[[(1R)-1-carboxy-5-[[(14S)-14-carboxy-14-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-8-oxotetradecanoyl]amino]pentyl]amino]-1-(4-hydroxy-3-iodophenyl)-3,6-dioxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;lutetium.

Molecular Properties

Compound Name2-[4-[(1S)-4-[[(2R,5S)-5-benzyl-6-[[(1R)-1-carboxy-5-[[(14S)-14-carboxy-14-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-8-oxotetradecanoyl]amino]pentyl]amino]-1-(4-hydroxy-3-iodophenyl)-3,6-dioxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;lutetium
PubChem CID162243541
Molecular FormulaC65H93ILuN9O23-
Molecular Weight1670.37 g/mol
Exact Mass1669.48
IUPAC Name2-[4-[(1S)-4-[[(2R,5S)-5-benzyl-6-[[(1R)-1-carboxy-5-[[(14S)-14-carboxy-14-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-8-oxotetradecanoyl]amino]pentyl]amino]-1-(4-hydroxy-3-iodophenyl)-3,6-dioxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;lutetium
SMILESO=C([O-])CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN([C@@H](CCC(=O)N[C@H](Cc2ccc(O)c(I)c2)C(=O)C[C@H](Cc2ccccc2)C(=O)N[C@H](CCCCNC(=O)CCCCCCC(=O)CCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)CC1.[Lu]
InChIInChI=1S/C65H94IN9O23.Lu/c66-46-36-43(20-23-52(46)77)37-50(68-55(80)24-22-51(64(96)97)75-33-31-73(40-58(85)86)29-27-72(39-57(83)84)28-30-74(32-34-75)41-59(87)88)53(78)38-44(35-42-13-5-3-6-14-42)60(89)69-47(61(90)91)18-11-12-26-67-54(79)19-10-2-1-7-15-45(76)16-8-4-9-17-48(62(92)93)70-65(98)71-49(63(94)95)21-25-56(81)82;/h3,5-6,13-14,20,23,36,44,47-51,77H,1-2,4,7-12,15-19,21-22,24-35,37-41H2,(H,67,79)(H,68,80)(H,69,89)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H2,70,71,98);/p-1/t44-,47+,48-,49-,50+,51-;/m0./s1
InChIKeyWPVYYLTXYYTAJQ-WFQKYWCPSA-M
XLogP1.00
TPSA496.99 Ų
H-Bond Donors13
H-Bond Acceptors20
Rotatable Bonds47
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001670.37
LogP ≤ 51.00
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-[4-[(1S)-4-[[(2R,5S)-5-benzyl-6-[[(1R)-1-carboxy-5-[[(14S)-14-carboxy-14-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-8-oxotetradecanoyl]amino]pentyl]amino]-1-(4-hydroxy-3-iodophenyl)-3,6-dioxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;lutetium with MolForge

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Related Compounds

(2S)-2-[[(1S)-1-carboxy-5-[[8-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-4-phenylbutanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 166761773
(2R)-6-[[8-[[5-carboxy-5-[[(2S)-4-carboxy-1-hydroxybutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[2-[[2-[[(4S)-4-carboxy-4-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 174307450
(2S)-2-[[(1S)-1-carboxy-5-[[8-[[5-carboxy-5-[[2-[[2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxy-3-methylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 156517396
(2R)-6-acetamido-2-[[(2S,5R)-2-benzyl-5-[[(4S)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-4-oxohexanoyl]amino]hexanoic acid;(2S)-2-[[(1S)-1-carboxy-7-oxotetradecyl]carbamoylamino]pentanedioic acid
CID 163933967
(2S)-2-[[(1S)-5-[6-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 171346062
(2R)-6-acetamido-2-[[(2S,5R)-2-benzyl-5-[[(4S)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-4-oxohexanoyl]amino]hexanoic acid
CID 163933968
2-[[1-carboxy-5-[[8-[[5-carboxy-5-[[3-phenyl-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 75236794
(2S)-2-[[(1S)-1-carboxy-4-[[1-carboxy-4-[[4-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 155139279
2-[[1-carboxy-5-[8-[[2-[[2-[[2-[4-[2-[[1-[[1-[[8-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-8-oxooctyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 176590270
2-[[4-[[8-[[(2S)-1-[[(2S)-5-(1-aminoethenylamino)-1-[[(1S)-5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-1-carboxypentyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 122593471
6-[[8-[[(5S)-5-carboxy-5-[[(2S)-4-carboxy-1-oxobutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]hexanoic acid
CID 89029202
15-[5-(1-carboxybutylcarbamoylamino)pentylamino]-2-[3-[[8-[[1-carboxy-10-(4-iodophenyl)-7-oxodecyl]amino]-7-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2-[(3-methylphenyl)methyl]-4,8-dioxooctanoyl]amino]-2-oxo-4-phenylbutyl]-8,15-dioxopentadecanoic acid
CID 159461018

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S)-4-[[(2R,5S)-5-benzyl-6-[[(1R)-1-carboxy-5-[[(14S)-14-carboxy-14-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-8-oxotetradecanoyl]amino]pentyl]amino]-1-(4-hydroxy-3-iodophenyl)-3,6-dioxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;lutetium?
The IUPAC name of 2-[4-[(1S)-4-[[(2R,5S)-5-benzyl-6-[[(1R)-1-carboxy-5-[[(14S)-14-carboxy-14-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-8-oxotetradecanoyl]amino]pentyl]amino]-1-(4-hydroxy-3-iodophenyl)-3,6-dioxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;lutetium (CID 162243541) is 2-[4-[(1S)-4-[[(2R,5S)-5-benzyl-6-[[(1R)-1-carboxy-5-[[(14S)-14-carboxy-14-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-8-oxotetradecanoyl]amino]pentyl]amino]-1-(4-hydroxy-3-iodophenyl)-3,6-dioxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;lutetium.
What is the SMILES notation for 2-[4-[(1S)-4-[[(2R,5S)-5-benzyl-6-[[(1R)-1-carboxy-5-[[(14S)-14-carboxy-14-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-8-oxotetradecanoyl]amino]pentyl]amino]-1-(4-hydroxy-3-iodophenyl)-3,6-dioxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;lutetium?
The canonical SMILES for 2-[4-[(1S)-4-[[(2R,5S)-5-benzyl-6-[[(1R)-1-carboxy-5-[[(14S)-14-carboxy-14-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-8-oxotetradecanoyl]amino]pentyl]amino]-1-(4-hydroxy-3-iodophenyl)-3,6-dioxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;lutetium is O=C([O-])CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN([C@@H](CCC(=O)N[C@H](Cc2ccc(O)c(I)c2)C(=O)C[C@H](Cc2ccccc2)C(=O)N[C@H](CCCCNC(=O)CCCCCCC(=O)CCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)CC1.[Lu].
What is the InChIKey of 2-[4-[(1S)-4-[[(2R,5S)-5-benzyl-6-[[(1R)-1-carboxy-5-[[(14S)-14-carboxy-14-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-8-oxotetradecanoyl]amino]pentyl]amino]-1-(4-hydroxy-3-iodophenyl)-3,6-dioxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;lutetium?
The InChIKey is WPVYYLTXYYTAJQ-WFQKYWCPSA-M. The full InChI is InChI=1S/C65H94IN9O23.Lu/c66-46-36-43(20-23-52(46)77)37-50(68-55(80)24-22-51(64(96)97)75-33-31-73(40-58(85)86)29-27-72(39-57(83)84)28-30-74(32-34-75)41-59(87)88)53(78)38-44(35-42-13-5-3-6-14-42)60(89)69-47(61(90)91)18-11-12-26-67-54(79)19-10-2-1-7-15-45(76)16-8-4-9-17-48(62(92)93)70-65(98)71-49(63(94)95)21-25-56(81)82;/h3,5-6,13-14,20,23,36,44,47-51,77H,1-2,4,7-12,15-19,21-22,24-35,37-41H2,(H,67,79)(H,68,80)(H,69,89)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H2,70,71,98);/p-1/t44-,47+,48-,49-,50+,51-;/m0./s1.
What are the key properties of 2-[4-[(1S)-4-[[(2R,5S)-5-benzyl-6-[[(1R)-1-carboxy-5-[[(14S)-14-carboxy-14-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-8-oxotetradecanoyl]amino]pentyl]amino]-1-(4-hydroxy-3-iodophenyl)-3,6-dioxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;lutetium?
2-[4-[(1S)-4-[[(2R,5S)-5-benzyl-6-[[(1R)-1-carboxy-5-[[(14S)-14-carboxy-14-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-8-oxotetradecanoyl]amino]pentyl]amino]-1-(4-hydroxy-3-iodophenyl)-3,6-dioxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;lutetium has a molecular weight of 1670.37 g/mol, XLogP of 1.00, 47 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-4-[[(2R,5S)-5-benzyl-6-[[(1R)-1-carboxy-5-[[(14S)-14-carboxy-14-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-8-oxotetradecanoyl]amino]pentyl]amino]-1-(4-hydroxy-3-iodophenyl)-3,6-dioxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;lutetium is sourced from PubChem (CID 162243541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).