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

C65H104N14O15 — CID 146505856

IUPAC2-[[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
SMILESCC12CNCCNCC(NC(=O)CCCC(=O)N[C@H](Cc3ccccc3)C(=O)N[C@H](CCc3ccccc3)C(=O)NC(CCCCNC(=O)CCCCCCC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)(CNCCNC1)CNCCNC2
InChIInChI=1S/C65H104N14O15/c1-64-40-66-33-36-69-43-65(44-70-37-34-67-41-64,45-71-38-35-68-42-64)79-56(83)26-16-25-55(82)74-52(39-47-19-8-5-9-20-47)59(87)75-48(28-27-46-17-6-4-7-18-46)58(86)76-49(60(88)89)21-12-14-31-72-53(80)23-10-2-3-11-24-54(81)73-32-15-13-22-50(61(90)91)77-63(94)78-51(62(92)93)29-30-57(84)85/h4-9,17-20,48-52,66-71H,2-3,10-16,21-45H2,1H3,(H,72,80)(H,73,81)(H,74,82)(H,75,87)(H,76,86)(H,79,83)(H,84,85)(H,88,89)(H,90,91)(H,92,93)(H2,77,78,94)/t48-,49?,50?,51?,52-,64?,65?/m1/s1
InChIKeyLTAFCHZGZJSPCO-MMQWAQMDSA-N
MW1321.63 g/mol
LogP-0.02
Rot. Bonds40

About 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

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 (PubChem CID 146505856) has the molecular formula C65H104N14O15 and a molecular weight of 1321.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID146505856
Molecular FormulaC65H104N14O15
Molecular Weight1321.63 g/mol
Exact Mass1320.78
IUPAC Name2-[[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
SMILESCC12CNCCNCC(NC(=O)CCCC(=O)N[C@H](Cc3ccccc3)C(=O)N[C@H](CCc3ccccc3)C(=O)NC(CCCCNC(=O)CCCCCCC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)(CNCCNC1)CNCCNC2
InChIInChI=1S/C65H104N14O15/c1-64-40-66-33-36-69-43-65(44-70-37-34-67-41-64,45-71-38-35-68-42-64)79-56(83)26-16-25-55(82)74-52(39-47-19-8-5-9-20-47)59(87)75-48(28-27-46-17-6-4-7-18-46)58(86)76-49(60(88)89)21-12-14-31-72-53(80)23-10-2-3-11-24-54(81)73-32-15-13-22-50(61(90)91)77-63(94)78-51(62(92)93)29-30-57(84)85/h4-9,17-20,48-52,66-71H,2-3,10-16,21-45H2,1H3,(H,72,80)(H,73,81)(H,74,82)(H,75,87)(H,76,86)(H,79,83)(H,84,85)(H,88,89)(H,90,91)(H,92,93)(H2,77,78,94)/t48-,49?,50?,51?,52-,64?,65?/m1/s1
InChIKeyLTAFCHZGZJSPCO-MMQWAQMDSA-N
XLogP-0.02
TPSA437.11 Ų
H-Bond Donors18
H-Bond Acceptors17
Rotatable Bonds40
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001321.63
LogP ≤ 5-0.02
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

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-[[2-[[2-[5-(methylamino)pentanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 146505753
[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
(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-[[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-[[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-[[1-carboxy-4-oxo-4-[[8-oxo-8-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]octyl]amino]butyl]carbamoylamino]pentanedioic acid
CID 122593446
(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
(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
5-[[8-[[5-[[1-[[6-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoic acid
CID 130207346
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC12CNCCNCC(NC(=O)CCCC(=O)N[C@H](Cc3ccccc3)C(=O)N[C@H](CCc3ccccc3)C(=O)NC(CCCCNC(=O)CCCCCCC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)(CNCCNC1)CNCCNC2.
What is the InChIKey of 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?
The InChIKey is LTAFCHZGZJSPCO-MMQWAQMDSA-N. The full InChI is InChI=1S/C65H104N14O15/c1-64-40-66-33-36-69-43-65(44-70-37-34-67-41-64,45-71-38-35-68-42-64)79-56(83)26-16-25-55(82)74-52(39-47-19-8-5-9-20-47)59(87)75-48(28-27-46-17-6-4-7-18-46)58(86)76-49(60(88)89)21-12-14-31-72-53(80)23-10-2-3-11-24-54(81)73-32-15-13-22-50(61(90)91)77-63(94)78-51(62(92)93)29-30-57(84)85/h4-9,17-20,48-52,66-71H,2-3,10-16,21-45H2,1H3,(H,72,80)(H,73,81)(H,74,82)(H,75,87)(H,76,86)(H,79,83)(H,84,85)(H,88,89)(H,90,91)(H,92,93)(H2,77,78,94)/t48-,49?,50?,51?,52-,64?,65?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1321.63 g/mol, XLogP of -0.02, 40 rotatable bonds, 18 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146505856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).