[2-benzyl-5-[[5-[[8-[[5-[[5-benzyl-6-[[16-carboxy-16-(1,3-dicarboxypropylcarbamoylamino)-8-oxohexadecyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]azanide;2-[(2-hydroxy-9-oxopentadec-1-en-3-yl)carbamoylamino]pentanedioic acid;yttrium

C106H158N16O23Y-2 — CID 167554986

IUPAC[2-benzyl-5-[[5-[[8-[[5-[[5-benzyl-6-[[16-carboxy-16-(1,3-dicarboxypropylcarbamoylamino)-8-oxohexadecyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]azanide;2-[(2-hydroxy-9-oxopentadec-1-en-3-yl)carbamoylamino]pentanedioic acid;yttrium
SMILESC=C(O)C(CCCCCC(=O)CCCCC[CH2-])NC(=O)NC(CCC(=O)O)C(=O)O.[NH-]C(=O)C(CC(=O)C(Cc1ccccc1)NC(=O)CCCC(=O)NC12CNCCNCC(NC(=O)CCCC(=O)NC(Cc3ccccc3)C(=O)CC(Cc3ccccc3)C(=O)NCCCCCCCC(=O)CCCCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)(CNCCNC1)CNCCNC2)Cc1ccccc1.[Y]
InChIInChI=1S/C85H124N14O16.C21H35N2O7.Y/c86-79(109)65(49-61-25-11-7-12-26-61)53-72(101)70(51-63-29-15-9-16-30-63)94-74(103)36-23-38-76(105)98-84-55-87-43-46-90-58-85(59-91-47-44-88-56-84,60-92-48-45-89-57-84)99-77(106)39-24-37-75(104)95-71(52-64-31-17-10-18-32-64)73(102)54-66(50-62-27-13-8-14-28-62)80(110)93-42-22-6-2-4-20-34-67(100)33-19-3-1-5-21-35-68(81(111)112)96-83(115)97-69(82(113)114)40-41-78(107)108;1-3-4-5-7-10-16(25)11-8-6-9-12-17(15(2)24)22-21(30)23-18(20(28)29)13-14-19(26)27;/h7-18,25-32,65-66,68-71,87-92H,1-6,19-24,33-60H2,(H12,86,93,94,95,96,97,98,99,103,104,105,106,107,108,109,110,111,112,113,114,115);17-18,24H,1-14H2,(H,26,27)(H,28,29)(H2,22,23,30);/q;-1;/p-1
InChIKeyCSIQFFYDWGGAPN-UHFFFAOYSA-M
MW2113.42 g/mol
LogP8.44
Rot. Bonds69

About [2-benzyl-5-[[5-[[8-[[5-[[5-benzyl-6-[[16-carboxy-16-(1,3-dicarboxypropylcarbamoylamino)-8-oxohexadecyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]azanide;2-[(2-hydroxy-9-oxopentadec-1-en-3-yl)carbamoylamino]pentanedioic acid;yttrium

[2-benzyl-5-[[5-[[8-[[5-[[5-benzyl-6-[[16-carboxy-16-(1,3-dicarboxypropylcarbamoylamino)-8-oxohexadecyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]azanide;2-[(2-hydroxy-9-oxopentadec-1-en-3-yl)carbamoylamino]pentanedioic acid;yttrium (PubChem CID 167554986) has the molecular formula C106H158N16O23Y-2 and a molecular weight of 2113.42 g/mol. Its IUPAC name is [2-benzyl-5-[[5-[[8-[[5-[[5-benzyl-6-[[16-carboxy-16-(1,3-dicarboxypropylcarbamoylamino)-8-oxohexadecyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]azanide;2-[(2-hydroxy-9-oxopentadec-1-en-3-yl)carbamoylamino]pentanedioic acid;yttrium.

Molecular Properties

Compound Name[2-benzyl-5-[[5-[[8-[[5-[[5-benzyl-6-[[16-carboxy-16-(1,3-dicarboxypropylcarbamoylamino)-8-oxohexadecyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]azanide;2-[(2-hydroxy-9-oxopentadec-1-en-3-yl)carbamoylamino]pentanedioic acid;yttrium
PubChem CID167554986
Molecular FormulaC106H158N16O23Y-2
Molecular Weight2113.42 g/mol
Exact Mass2112.08
IUPAC Name[2-benzyl-5-[[5-[[8-[[5-[[5-benzyl-6-[[16-carboxy-16-(1,3-dicarboxypropylcarbamoylamino)-8-oxohexadecyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]azanide;2-[(2-hydroxy-9-oxopentadec-1-en-3-yl)carbamoylamino]pentanedioic acid;yttrium
SMILESC=C(O)C(CCCCCC(=O)CCCCC[CH2-])NC(=O)NC(CCC(=O)O)C(=O)O.[NH-]C(=O)C(CC(=O)C(Cc1ccccc1)NC(=O)CCCC(=O)NC12CNCCNCC(NC(=O)CCCC(=O)NC(Cc3ccccc3)C(=O)CC(Cc3ccccc3)C(=O)NCCCCCCCC(=O)CCCCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)(CNCCNC1)CNCCNC2)Cc1ccccc1.[Y]
InChIInChI=1S/C85H124N14O16.C21H35N2O7.Y/c86-79(109)65(49-61-25-11-7-12-26-61)53-72(101)70(51-63-29-15-9-16-30-63)94-74(103)36-23-38-76(105)98-84-55-87-43-46-90-58-85(59-91-47-44-88-56-84,60-92-48-45-89-57-84)99-77(106)39-24-37-75(104)95-71(52-64-31-17-10-18-32-64)73(102)54-66(50-62-27-13-8-14-28-62)80(110)93-42-22-6-2-4-20-34-67(100)33-19-3-1-5-21-35-68(81(111)112)96-83(115)97-69(82(113)114)40-41-78(107)108;1-3-4-5-7-10-16(25)11-8-6-9-12-17(15(2)24)22-21(30)23-18(20(28)29)13-14-19(26)27;/h7-18,25-32,65-66,68-71,87-92H,1-6,19-24,33-60H2,(H12,86,93,94,95,96,97,98,99,103,104,105,106,107,108,109,110,111,112,113,114,115);17-18,24H,1-14H2,(H,26,27)(H,28,29)(H2,22,23,30);/q;-1;/p-1
InChIKeyCSIQFFYDWGGAPN-UHFFFAOYSA-M
XLogP8.44
TPSA615.82 Ų
H-Bond Donors21
H-Bond Acceptors24
Rotatable Bonds69
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002113.42
LogP ≤ 58.44
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze [2-benzyl-5-[[5-[[8-[[5-[[5-benzyl-6-[[16-carboxy-16-(1,3-dicarboxypropylcarbamoylamino)-8-oxohexadecyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]azanide;2-[(2-hydroxy-9-oxopentadec-1-en-3-yl)carbamoylamino]pentanedioic acid;yttrium with MolForge

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Related Compounds

[2-benzyl-5-[[5-[(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]azanide;2-[(1-carboxy-7-oxotridecyl)carbamoylamino]pentanedioic acid;yttrium
CID 159564830
2-[[1-carboxy-5-[[8-[[5-carboxy-5-[[(2R)-2-[[(2R)-2-[[5-[(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 146505856
(2S)-2-[[(1S)-13-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-1-carboxy-4,13-dioxotridecyl]carbamoylamino]pentanedioic acid
CID 159096350
2-[[1-carboxy-5-[8-[[2-[[2-[5-(methylamino)pentanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 146505753
(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
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
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
(2S)-2-[[(1S)-1-carboxy-4-[[8-[[(2S)-1-[[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 121462279
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
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
(2R)-2-[[(1S)-1-carboxy-5-[[8-[[5-carboxy-5-[[2-[[2-[[2-[8-(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 56643492
2-[[1-carboxy-4-oxo-4-[[8-oxo-8-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]octyl]amino]butyl]carbamoylamino]pentanedioic acid
CID 122593446

Frequently Asked Questions

What is the IUPAC name of [2-benzyl-5-[[5-[[8-[[5-[[5-benzyl-6-[[16-carboxy-16-(1,3-dicarboxypropylcarbamoylamino)-8-oxohexadecyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]azanide;2-[(2-hydroxy-9-oxopentadec-1-en-3-yl)carbamoylamino]pentanedioic acid;yttrium?
The IUPAC name of [2-benzyl-5-[[5-[[8-[[5-[[5-benzyl-6-[[16-carboxy-16-(1,3-dicarboxypropylcarbamoylamino)-8-oxohexadecyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]azanide;2-[(2-hydroxy-9-oxopentadec-1-en-3-yl)carbamoylamino]pentanedioic acid;yttrium (CID 167554986) is [2-benzyl-5-[[5-[[8-[[5-[[5-benzyl-6-[[16-carboxy-16-(1,3-dicarboxypropylcarbamoylamino)-8-oxohexadecyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]azanide;2-[(2-hydroxy-9-oxopentadec-1-en-3-yl)carbamoylamino]pentanedioic acid;yttrium.
What is the SMILES notation for [2-benzyl-5-[[5-[[8-[[5-[[5-benzyl-6-[[16-carboxy-16-(1,3-dicarboxypropylcarbamoylamino)-8-oxohexadecyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]azanide;2-[(2-hydroxy-9-oxopentadec-1-en-3-yl)carbamoylamino]pentanedioic acid;yttrium?
The canonical SMILES for [2-benzyl-5-[[5-[[8-[[5-[[5-benzyl-6-[[16-carboxy-16-(1,3-dicarboxypropylcarbamoylamino)-8-oxohexadecyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]azanide;2-[(2-hydroxy-9-oxopentadec-1-en-3-yl)carbamoylamino]pentanedioic acid;yttrium is C=C(O)C(CCCCCC(=O)CCCCC[CH2-])NC(=O)NC(CCC(=O)O)C(=O)O.[NH-]C(=O)C(CC(=O)C(Cc1ccccc1)NC(=O)CCCC(=O)NC12CNCCNCC(NC(=O)CCCC(=O)NC(Cc3ccccc3)C(=O)CC(Cc3ccccc3)C(=O)NCCCCCCCC(=O)CCCCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)(CNCCNC1)CNCCNC2)Cc1ccccc1.[Y].
What is the InChIKey of [2-benzyl-5-[[5-[[8-[[5-[[5-benzyl-6-[[16-carboxy-16-(1,3-dicarboxypropylcarbamoylamino)-8-oxohexadecyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]azanide;2-[(2-hydroxy-9-oxopentadec-1-en-3-yl)carbamoylamino]pentanedioic acid;yttrium?
The InChIKey is CSIQFFYDWGGAPN-UHFFFAOYSA-M. The full InChI is InChI=1S/C85H124N14O16.C21H35N2O7.Y/c86-79(109)65(49-61-25-11-7-12-26-61)53-72(101)70(51-63-29-15-9-16-30-63)94-74(103)36-23-38-76(105)98-84-55-87-43-46-90-58-85(59-91-47-44-88-56-84,60-92-48-45-89-57-84)99-77(106)39-24-37-75(104)95-71(52-64-31-17-10-18-32-64)73(102)54-66(50-62-27-13-8-14-28-62)80(110)93-42-22-6-2-4-20-34-67(100)33-19-3-1-5-21-35-68(81(111)112)96-83(115)97-69(82(113)114)40-41-78(107)108;1-3-4-5-7-10-16(25)11-8-6-9-12-17(15(2)24)22-21(30)23-18(20(28)29)13-14-19(26)27;/h7-18,25-32,65-66,68-71,87-92H,1-6,19-24,33-60H2,(H12,86,93,94,95,96,97,98,99,103,104,105,106,107,108,109,110,111,112,113,114,115);17-18,24H,1-14H2,(H,26,27)(H,28,29)(H2,22,23,30);/q;-1;/p-1.
What are the key properties of [2-benzyl-5-[[5-[[8-[[5-[[5-benzyl-6-[[16-carboxy-16-(1,3-dicarboxypropylcarbamoylamino)-8-oxohexadecyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]azanide;2-[(2-hydroxy-9-oxopentadec-1-en-3-yl)carbamoylamino]pentanedioic acid;yttrium?
[2-benzyl-5-[[5-[[8-[[5-[[5-benzyl-6-[[16-carboxy-16-(1,3-dicarboxypropylcarbamoylamino)-8-oxohexadecyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]azanide;2-[(2-hydroxy-9-oxopentadec-1-en-3-yl)carbamoylamino]pentanedioic acid;yttrium has a molecular weight of 2113.42 g/mol, XLogP of 8.44, 69 rotatable bonds, 21 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzyl-5-[[5-[[8-[[5-[[5-benzyl-6-[[16-carboxy-16-(1,3-dicarboxypropylcarbamoylamino)-8-oxohexadecyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]azanide;2-[(2-hydroxy-9-oxopentadec-1-en-3-yl)carbamoylamino]pentanedioic acid;yttrium is sourced from PubChem (CID 167554986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).