1H-imidazol-5-ylmethyl (3S)-3-[[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-oxo-7-[2-[2-(4-tritiotriazol-1-yl)ethoxy]ethoxy]heptanoate

C35H49N7O9 — CID 58300601

IUPAC1H-imidazol-5-ylmethyl (3S)-3-[[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-oxo-7-[2-[2-(4-tritiotriazol-1-yl)ethoxy]ethoxy]heptanoate
SMILES[3H]c1cn(CCOCCOCCCC(=O)[C@H](CC(=O)OCc2cnc[nH]2)NC(=O)[C@H](CC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)CC(C)C)nn1
InChIInChI=1S/C35H49N7O9/c1-24(2)17-27(19-33(46)30(39-25(3)43)18-26-6-8-29(44)9-7-26)35(48)40-31(20-34(47)51-22-28-21-36-23-37-28)32(45)5-4-13-49-15-16-50-14-12-42-11-10-38-41-42/h6-11,21,23-24,27,30-31,44H,4-5,12-20,22H2,1-3H3,(H,36,37)(H,39,43)(H,40,48)/t27-,30-,31-/m0/s1/i10T
InChIKeyAZFKAGQANSQOIU-ZKZVCMLISA-N
MW713.83 g/mol
LogP2.08
Rot. Bonds25

About 1H-imidazol-5-ylmethyl (3S)-3-[[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-oxo-7-[2-[2-(4-tritiotriazol-1-yl)ethoxy]ethoxy]heptanoate

1H-imidazol-5-ylmethyl (3S)-3-[[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-oxo-7-[2-[2-(4-tritiotriazol-1-yl)ethoxy]ethoxy]heptanoate (PubChem CID 58300601) has the molecular formula C35H49N7O9 and a molecular weight of 713.83 g/mol. Its IUPAC name is 1H-imidazol-5-ylmethyl (3S)-3-[[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-oxo-7-[2-[2-(4-tritiotriazol-1-yl)ethoxy]ethoxy]heptanoate.

Molecular Properties

Compound Name1H-imidazol-5-ylmethyl (3S)-3-[[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-oxo-7-[2-[2-(4-tritiotriazol-1-yl)ethoxy]ethoxy]heptanoate
PubChem CID58300601
Molecular FormulaC35H49N7O9
Molecular Weight713.83 g/mol
Exact Mass713.37
IUPAC Name1H-imidazol-5-ylmethyl (3S)-3-[[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-oxo-7-[2-[2-(4-tritiotriazol-1-yl)ethoxy]ethoxy]heptanoate
SMILES[3H]c1cn(CCOCCOCCCC(=O)[C@H](CC(=O)OCc2cnc[nH]2)NC(=O)[C@H](CC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)CC(C)C)nn1
InChIInChI=1S/C35H49N7O9/c1-24(2)17-27(19-33(46)30(39-25(3)43)18-26-6-8-29(44)9-7-26)35(48)40-31(20-34(47)51-22-28-21-36-23-37-28)32(45)5-4-13-49-15-16-50-14-12-42-11-10-38-41-42/h6-11,21,23-24,27,30-31,44H,4-5,12-20,22H2,1-3H3,(H,36,37)(H,39,43)(H,40,48)/t27-,30-,31-/m0/s1/i10T
InChIKeyAZFKAGQANSQOIU-ZKZVCMLISA-N
XLogP2.08
TPSA216.72 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.83
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1H-imidazol-5-ylmethyl (3S)-3-[[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-oxo-7-[2-[2-(4-tritiotriazol-1-yl)ethoxy]ethoxy]heptanoate with MolForge

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Related Compounds

(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,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
(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-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
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
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
(2S,7S)-N-[(2S)-1-(4-hydroxyphenyl)-4-methyl-3-oxopentan-2-yl]-7-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-5-(propan-2-ylamino)pentanoyl]amino]-2-(2-methylpropyl)-6-oxo-8-phenyloctanamide
CID 58177886
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 19952172
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 77461045
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide
CID 91898567
(2R,5S)-N-[(3S,6S,7S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-[(4-hydroxyphenyl)methyl]butanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide
CID 58537353
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

Frequently Asked Questions

What is the IUPAC name of 1H-imidazol-5-ylmethyl (3S)-3-[[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-oxo-7-[2-[2-(4-tritiotriazol-1-yl)ethoxy]ethoxy]heptanoate?
The IUPAC name of 1H-imidazol-5-ylmethyl (3S)-3-[[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-oxo-7-[2-[2-(4-tritiotriazol-1-yl)ethoxy]ethoxy]heptanoate (CID 58300601) is 1H-imidazol-5-ylmethyl (3S)-3-[[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-oxo-7-[2-[2-(4-tritiotriazol-1-yl)ethoxy]ethoxy]heptanoate.
What is the SMILES notation for 1H-imidazol-5-ylmethyl (3S)-3-[[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-oxo-7-[2-[2-(4-tritiotriazol-1-yl)ethoxy]ethoxy]heptanoate?
The canonical SMILES for 1H-imidazol-5-ylmethyl (3S)-3-[[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-oxo-7-[2-[2-(4-tritiotriazol-1-yl)ethoxy]ethoxy]heptanoate is [3H]c1cn(CCOCCOCCCC(=O)[C@H](CC(=O)OCc2cnc[nH]2)NC(=O)[C@H](CC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)CC(C)C)nn1.
What is the InChIKey of 1H-imidazol-5-ylmethyl (3S)-3-[[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-oxo-7-[2-[2-(4-tritiotriazol-1-yl)ethoxy]ethoxy]heptanoate?
The InChIKey is AZFKAGQANSQOIU-ZKZVCMLISA-N. The full InChI is InChI=1S/C35H49N7O9/c1-24(2)17-27(19-33(46)30(39-25(3)43)18-26-6-8-29(44)9-7-26)35(48)40-31(20-34(47)51-22-28-21-36-23-37-28)32(45)5-4-13-49-15-16-50-14-12-42-11-10-38-41-42/h6-11,21,23-24,27,30-31,44H,4-5,12-20,22H2,1-3H3,(H,36,37)(H,39,43)(H,40,48)/t27-,30-,31-/m0/s1/i10T.
What are the key properties of 1H-imidazol-5-ylmethyl (3S)-3-[[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-oxo-7-[2-[2-(4-tritiotriazol-1-yl)ethoxy]ethoxy]heptanoate?
1H-imidazol-5-ylmethyl (3S)-3-[[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-oxo-7-[2-[2-(4-tritiotriazol-1-yl)ethoxy]ethoxy]heptanoate has a molecular weight of 713.83 g/mol, XLogP of 2.08, 25 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazol-5-ylmethyl (3S)-3-[[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-4-oxo-7-[2-[2-(4-tritiotriazol-1-yl)ethoxy]ethoxy]heptanoate is sourced from PubChem (CID 58300601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).