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

C61H72N8O22 — CID 163410849

IUPAC1-[[(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
SMILESO=C(O)CCc1ccc(O)c(CN(CCN(CC(=O)O)Cc2cc(CCC(=O)NCC(=O)N[C@H](Cc3ccc(OCC(=O)NC4(C(=O)NCCCC[C@H](NC(=O)NC5(C(=O)O)CC5C(=O)O)C(=O)O)CC4c4ccccc4)cc3)C(=O)O)ccc2O)CC(=O)O)c1
InChIInChI=1S/C61H72N8O22/c70-46-17-11-35(24-39(46)30-68(32-52(77)78)22-23-69(33-53(79)80)31-40-25-36(12-18-47(40)71)14-20-51(75)76)13-19-48(72)63-29-49(73)64-45(56(85)86)26-37-9-15-41(16-10-37)91-34-50(74)66-60(27-42(60)38-6-2-1-3-7-38)57(87)62-21-5-4-8-44(55(83)84)65-59(90)67-61(58(88)89)28-43(61)54(81)82/h1-3,6-7,9-12,15-18,24-25,42-45,70-71H,4-5,8,13-14,19-23,26-34H2,(H,62,87)(H,63,72)(H,64,73)(H,66,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,88,89)(H2,65,67,90)/t42?,43?,44-,45+,60?,61?/m0/s1
InChIKeyAAJCGXVCAYLYBN-NDCHOJAKSA-N
MW1269.28 g/mol
LogP0.84
Rot. Bonds39

About 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

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 (PubChem CID 163410849) has the molecular formula C61H72N8O22 and a molecular weight of 1269.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[(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
PubChem CID163410849
Molecular FormulaC61H72N8O22
Molecular Weight1269.28 g/mol
Exact Mass1268.48
IUPAC Name1-[[(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
SMILESO=C(O)CCc1ccc(O)c(CN(CCN(CC(=O)O)Cc2cc(CCC(=O)NCC(=O)N[C@H](Cc3ccc(OCC(=O)NC4(C(=O)NCCCC[C@H](NC(=O)NC5(C(=O)O)CC5C(=O)O)C(=O)O)CC4c4ccccc4)cc3)C(=O)O)ccc2O)CC(=O)O)c1
InChIInChI=1S/C61H72N8O22/c70-46-17-11-35(24-39(46)30-68(32-52(77)78)22-23-69(33-53(79)80)31-40-25-36(12-18-47(40)71)14-20-51(75)76)13-19-48(72)63-29-49(73)64-45(56(85)86)26-37-9-15-41(16-10-37)91-34-50(74)66-60(27-42(60)38-6-2-1-3-7-38)57(87)62-21-5-4-8-44(55(83)84)65-59(90)67-61(58(88)89)28-43(61)54(81)82/h1-3,6-7,9-12,15-18,24-25,42-45,70-71H,4-5,8,13-14,19-23,26-34H2,(H,62,87)(H,63,72)(H,64,73)(H,66,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,88,89)(H2,65,67,90)/t42?,43?,44-,45+,60?,61?/m0/s1
InChIKeyAAJCGXVCAYLYBN-NDCHOJAKSA-N
XLogP0.84
TPSA474.80 Ų
H-Bond Donors15
H-Bond Acceptors17
Rotatable Bonds39
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001269.28
LogP ≤ 50.84
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(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-[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-[[(2S)-2-[[2-[4-[(2S)-2-carboxy-2-[[2-[[(2E,4E)-5-fluoro-2-methyl-5-(methylideneamino)penta-2,4-dienoyl]amino]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 130197739
4-[[2-[[2-[[(2R)-2-[[2-[[2-(4-methylphenoxy)acetyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]butanoic acid
CID 143947163
(2S)-2-[[(1S)-4-[2-[[(4R)-4-[[2-[[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 89007077
(2S)-2-[[(1S)-5-[[2-[[4-[[[2-[2-aminoethyl-[2-[2-aminoethyl(carboxymethyl)amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 166794657
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
2-[[1-carboxy-5-[8-[[2-[[2-[5-(methylamino)pentanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 146505753
(2S)-2-[[(1S)-1-carboxy-5-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(4-sulfophenyl)methyl]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 171357686

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CCc1ccc(O)c(CN(CCN(CC(=O)O)Cc2cc(CCC(=O)NCC(=O)N[C@H](Cc3ccc(OCC(=O)NC4(C(=O)NCCCC[C@H](NC(=O)NC5(C(=O)O)CC5C(=O)O)C(=O)O)CC4c4ccccc4)cc3)C(=O)O)ccc2O)CC(=O)O)c1.
What is the InChIKey of 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?
The InChIKey is AAJCGXVCAYLYBN-NDCHOJAKSA-N. The full InChI is InChI=1S/C61H72N8O22/c70-46-17-11-35(24-39(46)30-68(32-52(77)78)22-23-69(33-53(79)80)31-40-25-36(12-18-47(40)71)14-20-51(75)76)13-19-48(72)63-29-49(73)64-45(56(85)86)26-37-9-15-41(16-10-37)91-34-50(74)66-60(27-42(60)38-6-2-1-3-7-38)57(87)62-21-5-4-8-44(55(83)84)65-59(90)67-61(58(88)89)28-43(61)54(81)82/h1-3,6-7,9-12,15-18,24-25,42-45,70-71H,4-5,8,13-14,19-23,26-34H2,(H,62,87)(H,63,72)(H,64,73)(H,66,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,88,89)(H2,65,67,90)/t42?,43?,44-,45+,60?,61?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1269.28 g/mol, XLogP of 0.84, 39 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163410849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).