2-[[1-carboxy-5-[6-[3-[3-[[2-[[5-(2-carboxyethyl)-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid

C44H62N6O17 — CID 72661572

IUPAC2-[[1-carboxy-5-[6-[3-[3-[[2-[[5-(2-carboxyethyl)-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CCc1ccc(O)c(CN(CCN(CC(=O)O)Cc2cc(CCC(=O)NCCCCCC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)ccc2O)CC(=O)O)c1
InChIInChI=1S/C44H62N6O17/c51-34-13-8-28(22-30(34)24-49(26-40(59)60)20-21-50(27-41(61)62)25-31-23-29(9-14-35(31)52)11-16-38(55)56)10-15-37(54)46-18-4-1-2-7-36(53)45-19-5-3-6-32(42(63)64)47-44(67)48-33(43(65)66)12-17-39(57)58/h8-9,13-14,22-23,32-33,51-52H,1-7,10-12,15-21,24-27H2,(H,45,53)(H,46,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H2,47,48,67)
InChIKeyQJUIUFGOTBRHKP-UHFFFAOYSA-N
MW947.00 g/mol
LogP1.55
Rot. Bonds35

About 2-[[1-carboxy-5-[6-[3-[3-[[2-[[5-(2-carboxyethyl)-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid

2-[[1-carboxy-5-[6-[3-[3-[[2-[[5-(2-carboxyethyl)-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 72661572) has the molecular formula C44H62N6O17 and a molecular weight of 947.00 g/mol. Its IUPAC name is 2-[[1-carboxy-5-[6-[3-[3-[[2-[[5-(2-carboxyethyl)-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[1-carboxy-5-[6-[3-[3-[[2-[[5-(2-carboxyethyl)-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid
PubChem CID72661572
Molecular FormulaC44H62N6O17
Molecular Weight947.00 g/mol
Exact Mass946.42
IUPAC Name2-[[1-carboxy-5-[6-[3-[3-[[2-[[5-(2-carboxyethyl)-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CCc1ccc(O)c(CN(CCN(CC(=O)O)Cc2cc(CCC(=O)NCCCCCC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)ccc2O)CC(=O)O)c1
InChIInChI=1S/C44H62N6O17/c51-34-13-8-28(22-30(34)24-49(26-40(59)60)20-21-50(27-41(61)62)25-31-23-29(9-14-35(31)52)11-16-38(55)56)10-15-37(54)46-18-4-1-2-7-36(53)45-19-5-3-6-32(42(63)64)47-44(67)48-33(43(65)66)12-17-39(57)58/h8-9,13-14,22-23,32-33,51-52H,1-7,10-12,15-21,24-27H2,(H,45,53)(H,46,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H2,47,48,67)
InChIKeyQJUIUFGOTBRHKP-UHFFFAOYSA-N
XLogP1.55
TPSA370.07 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds35
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.00
LogP ≤ 51.55
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[1-carboxy-5-[6-[3-[3-[[2-[[5-(2-carboxyethyl)-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[(1R)-5-[6-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-(diphosphonomethylamino)-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid
CID 126492926
3-[6-[[2-[[5-[3-[[6-(butylamino)-6-oxohexyl]amino]-3-oxopropyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-5-hydroxy-2-pyridinyl]propanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid
CID 145346592
3-[6-[[2-[[6-[3-[[6-(butylamino)-6-oxohexyl]amino]-3-oxopropyl]-3-hydroxy-2-pyridinyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-5-hydroxy-2-pyridinyl]propanoic acid;2-(carboxymethylcarbamoylamino)pentanedioic acid
CID 145346586
3-[3-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid
CID 129093134
2-[[1-carboxy-5-[6-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-4a,9a-dihydroxanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 118030009
(2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 134388434
2-[[1-carboxy-5-[[8-[6-[carboxymethyl(pyridin-2-ylmethyl)amino]hexan-2-ylamino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 130177301
1-[[(1S)-1-carboxy-5-[[1-[[2-[4-[(2R)-2-carboxy-2-[[2-[3-[3-[[2-[[5-(2-carboxyethyl)-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]acetyl]amino]ethyl]phenoxy]acetyl]amino]-2-phenylcyclopropanecarbonyl]amino]pentyl]carbamoylamino]cyclopropane-1,2-dicarboxylic acid
CID 163410849
(2R)-2-[[(1R)-1-carboxy-5-[[4-[[5-[[2-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]acetyl]amino]pentanoylamino]methyl]benzoyl]-[(4-iodophenyl)methyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 130470776
6-[[8-[5-[carboxymethyl(pyridin-2-ylmethyl)amino]pentylamino]-8-oxooctanoyl]amino]-2-[(4-carboxy-1-oxobutan-2-yl)carbamoylamino]hexanoic acid
CID 88967698
ditert-butyl (2S)-2-[[(2S)-6-[6-[3-[4-hydroxy-3-[[2-[[1-[2-hydroxy-5-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxopropyl]phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]propanoylamino]hexanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 130176741
(2S)-2-[[(1S)-5-(6-acetamidohexanoylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 126497411

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-5-[6-[3-[3-[[2-[[5-(2-carboxyethyl)-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[[1-carboxy-5-[6-[3-[3-[[2-[[5-(2-carboxyethyl)-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid (CID 72661572) is 2-[[1-carboxy-5-[6-[3-[3-[[2-[[5-(2-carboxyethyl)-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[[1-carboxy-5-[6-[3-[3-[[2-[[5-(2-carboxyethyl)-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[[1-carboxy-5-[6-[3-[3-[[2-[[5-(2-carboxyethyl)-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CCc1ccc(O)c(CN(CCN(CC(=O)O)Cc2cc(CCC(=O)NCCCCCC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)ccc2O)CC(=O)O)c1.
What is the InChIKey of 2-[[1-carboxy-5-[6-[3-[3-[[2-[[5-(2-carboxyethyl)-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is QJUIUFGOTBRHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H62N6O17/c51-34-13-8-28(22-30(34)24-49(26-40(59)60)20-21-50(27-41(61)62)25-31-23-29(9-14-35(31)52)11-16-38(55)56)10-15-37(54)46-18-4-1-2-7-36(53)45-19-5-3-6-32(42(63)64)47-44(67)48-33(43(65)66)12-17-39(57)58/h8-9,13-14,22-23,32-33,51-52H,1-7,10-12,15-21,24-27H2,(H,45,53)(H,46,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H2,47,48,67).
What are the key properties of 2-[[1-carboxy-5-[6-[3-[3-[[2-[[5-(2-carboxyethyl)-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid?
2-[[1-carboxy-5-[6-[3-[3-[[2-[[5-(2-carboxyethyl)-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 947.00 g/mol, XLogP of 1.55, 35 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-carboxy-5-[6-[3-[3-[[2-[[5-(2-carboxyethyl)-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 72661572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).