benzyl (4R,7R)-8-(4-hydroxyphenyl)-7-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxooctanoate

C52H62N2O13 — CID 158468462

IUPACbenzyl (4R,7R)-8-(4-hydroxyphenyl)-7-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxooctanoate
SMILESCOCCOCCCC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)CC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CC(C)=O)Cc1ccc(O)cc1
InChIInChI=1S/C52H62N2O13/c1-36(55)30-42(31-37-15-20-43(56)21-16-37)52(63)54-46(32-38-17-22-44(57)23-18-38)48(59)33-41(19-25-49(60)66-34-39-10-5-3-6-11-39)51(62)53-45(47(58)14-9-27-65-29-28-64-2)24-26-50(61)67-35-40-12-7-4-8-13-40/h3-8,10-13,15-18,20-23,41-42,45-46,56-57H,9,14,19,24-35H2,1-2H3,(H,53,62)(H,54,63)/t41-,42+,45-,46-/m1/s1
InChIKeyDEYFSNMHCJMVQW-HLJZIXCCSA-N
MW923.07 g/mol
LogP6.08
Rot. Bonds31

About benzyl (4R,7R)-8-(4-hydroxyphenyl)-7-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxooctanoate

benzyl (4R,7R)-8-(4-hydroxyphenyl)-7-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxooctanoate (PubChem CID 158468462) has the molecular formula C52H62N2O13 and a molecular weight of 923.07 g/mol. Its IUPAC name is benzyl (4R,7R)-8-(4-hydroxyphenyl)-7-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxooctanoate.

Molecular Properties

Compound Namebenzyl (4R,7R)-8-(4-hydroxyphenyl)-7-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxooctanoate
PubChem CID158468462
Molecular FormulaC52H62N2O13
Molecular Weight923.07 g/mol
Exact Mass922.43
IUPAC Namebenzyl (4R,7R)-8-(4-hydroxyphenyl)-7-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxooctanoate
SMILESCOCCOCCCC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)CC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CC(C)=O)Cc1ccc(O)cc1
InChIInChI=1S/C52H62N2O13/c1-36(55)30-42(31-37-15-20-43(56)21-16-37)52(63)54-46(32-38-17-22-44(57)23-18-38)48(59)33-41(19-25-49(60)66-34-39-10-5-3-6-11-39)51(62)53-45(47(58)14-9-27-65-29-28-64-2)24-26-50(61)67-35-40-12-7-4-8-13-40/h3-8,10-13,15-18,20-23,41-42,45-46,56-57H,9,14,19,24-35H2,1-2H3,(H,53,62)(H,54,63)/t41-,42+,45-,46-/m1/s1
InChIKeyDEYFSNMHCJMVQW-HLJZIXCCSA-N
XLogP6.08
TPSA220.93 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds31
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.07
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze benzyl (4R,7R)-8-(4-hydroxyphenyl)-7-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxooctanoate with MolForge

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Related Compounds

benzyl (4R,7R)-7-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxo-8-phenyloctanoate;benzyl (4R,7R)-4-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]-6-oxo-7-[[(2R)-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]pentanoyl]amino]-8-phenyloctanoate
CID 158452598
dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-16-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-5,8,11,14-tetraoxo-7,10,13-tris(3-oxo-3-phenylmethoxypropyl)nonadecanedioate;(3R,6R,9R,12R,15R)-1-N,17-N-dihydroxy-3-N-[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]-6,9,12-tris[3-(hydroxyamino)-3-oxopropyl]-15-[(3R)-3-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-5,8,11,14-tetraoxoheptadecane-1,3,17-tricarboxamide
CID 158833176
benzyl (4R)-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxoheptanoate
CID 158335353
(3S,6S)-6-acetamido-7-(4-hydroxyphenyl)-3-[[(4R,7R,10R,13R,16R,19R)-19-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]-2-methyl-5,8,11,14,17,22-hexaoxo-7,10,13,16-tetrakis(3-oxo-3-phenylmethoxypropyl)-22-phenylmethoxydocosan-4-yl]carbamoyl]-5-oxoheptanoic acid
CID 158133460
(3S,6R,9R,12R,15R,18R,21R,24R,27R,30R,33R)-3-acetamido-34-[[(2R,5R)-8-aminooxy-5-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-3,8-dioxo-1-phenyloctan-2-yl]amino]-6,9,12,15,18,21,24,27,30,33-decakis[(4-hydroxyphenyl)methyl]-4,7,10,13,16,19,22,25,28,31,34-undecaoxotetratriacontanoic acid
CID 160824395
(3S,6S)-6-acetamido-7-(4-hydroxyphenyl)-3-[[(4R,7R,10R,13R,16R,19R)-19-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]-2-methyl-5,8,11,14,17,22-hexaoxo-7,10,13,16-tetrakis(3-oxo-3-phenylmethoxypropyl)-22-phenylmethoxydocosan-4-yl]carbamoyl]-5-oxoheptanoic acid;dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohexanoyl]amino]-5-methyl-2-oxohexyl]-16-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]-5,8,11,14-tetraoxo-7,10,13-tris(3-oxo-3-phenylmethoxypropyl)nonadecanedioate
CID 158133459
dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxohexanoyl]amino]-5-methyl-2-oxohexyl]-16-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]-5,8,11,14-tetraoxo-7,10,13-tris(3-oxo-3-phenylmethoxypropyl)nonadecanedioate;2-(2-methoxyethoxy)ethanamine
CID 158047840
dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2R,5S)-5-acetamido-7-[(2-methylpropan-2-yl)oxy]-4,7-dioxo-2-[(4-phenylmethoxyphenyl)methyl]heptanoyl]amino]-2-oxo-4-phenylbutyl]-16-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]-5,8,11,14-tetraoxo-7,10,13-tris(3-oxo-3-phenylmethoxypropyl)nonadecanedioate;2-(2-methoxyethoxy)ethanamine
CID 159372755
dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2S,5S,8S,11S,14S,17S)-17-acetamido-2,5,8,11,14-pentakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7,10,13,16-pentaoxo-18-(4-phenylmethoxyphenyl)octadecanoyl]amino]-2-oxo-4-phenylbutyl]-16-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]-5,8,11,14-tetraoxo-7,10,13-tris(3-oxo-3-phenylmethoxypropyl)nonadecanedioate
CID 162237981
(3S,6S)-6-acetamido-3-[[(4R,7R)-10-(hydroxyamino)-7-[[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]carbamoyl]-7-(4-hydroxyphenyl)-5-oxoheptanoic acid;(3S,6S)-6-acetamido-7-(4-hydroxyphenyl)-3-[[(4R,7R)-10-iminoboranyloxy-7-[[(4R)-1-iminoboranyloxy-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]carbamoyl]-5-oxoheptanoic acid
CID 162188503
(2S)-5-amino-2-[[(2S,5S)-8-amino-2-(3-amino-3-oxopropyl)-5-[[(2S)-2-benzyl-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]pentanoic acid
CID 160709596
4-acetyl-6,10-dioxo-7-(2-oxopropyl)-10-phenylmethoxydecanoic acid
CID 161158120

Frequently Asked Questions

What is the IUPAC name of benzyl (4R,7R)-8-(4-hydroxyphenyl)-7-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxooctanoate?
The IUPAC name of benzyl (4R,7R)-8-(4-hydroxyphenyl)-7-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxooctanoate (CID 158468462) is benzyl (4R,7R)-8-(4-hydroxyphenyl)-7-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxooctanoate.
What is the SMILES notation for benzyl (4R,7R)-8-(4-hydroxyphenyl)-7-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxooctanoate?
The canonical SMILES for benzyl (4R,7R)-8-(4-hydroxyphenyl)-7-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxooctanoate is COCCOCCCC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)CC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CC(C)=O)Cc1ccc(O)cc1.
What is the InChIKey of benzyl (4R,7R)-8-(4-hydroxyphenyl)-7-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxooctanoate?
The InChIKey is DEYFSNMHCJMVQW-HLJZIXCCSA-N. The full InChI is InChI=1S/C52H62N2O13/c1-36(55)30-42(31-37-15-20-43(56)21-16-37)52(63)54-46(32-38-17-22-44(57)23-18-38)48(59)33-41(19-25-49(60)66-34-39-10-5-3-6-11-39)51(62)53-45(47(58)14-9-27-65-29-28-64-2)24-26-50(61)67-35-40-12-7-4-8-13-40/h3-8,10-13,15-18,20-23,41-42,45-46,56-57H,9,14,19,24-35H2,1-2H3,(H,53,62)(H,54,63)/t41-,42+,45-,46-/m1/s1.
What are the key properties of benzyl (4R,7R)-8-(4-hydroxyphenyl)-7-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxooctanoate?
benzyl (4R,7R)-8-(4-hydroxyphenyl)-7-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxooctanoate has a molecular weight of 923.07 g/mol, XLogP of 6.08, 31 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R,7R)-8-(4-hydroxyphenyl)-7-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxooctanoate is sourced from PubChem (CID 158468462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).