4-[[4-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-4-oxobutanoyl]amino]-5-[[1-[[1-[[1-[[3-carboxy-1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C49H66N12O18 — CID 23295432

IUPAC4-[[4-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-4-oxobutanoyl]amino]-5-[[1-[[1-[[1-[[3-carboxy-1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(=O)O)NC(=O)C(CC(N)=O)NC(=O)C(N)CO)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C49H66N12O18/c1-3-24(2)40(48(77)59-35(49(78)79)17-27-20-52-23-53-27)61-46(75)34(19-39(68)69)58-47(76)36(22-63)60-44(73)31(15-25-7-5-4-6-8-25)57-43(72)32(16-26-9-11-28(64)12-10-26)56-42(71)30(13-14-38(66)67)54-45(74)33(18-37(51)65)55-41(70)29(50)21-62/h4-12,20,23-24,29-36,40,62-64H,3,13-19,21-22,50H2,1-2H3,(H2,51,65)(H,52,53)(H,54,74)(H,55,70)(H,56,71)(H,57,72)(H,58,76)(H,59,77)(H,60,73)(H,61,75)(H,66,67)(H,68,69)(H,78,79)
InChIKeyOGKJIQIJCHKHPS-UHFFFAOYSA-N
MW1111.13 g/mol
LogP-5.32
Rot. Bonds34

About 4-[[4-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-4-oxobutanoyl]amino]-5-[[1-[[1-[[1-[[3-carboxy-1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

4-[[4-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-4-oxobutanoyl]amino]-5-[[1-[[1-[[1-[[3-carboxy-1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 23295432) has the molecular formula C49H66N12O18 and a molecular weight of 1111.13 g/mol. Its IUPAC name is 4-[[4-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-4-oxobutanoyl]amino]-5-[[1-[[1-[[1-[[3-carboxy-1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[4-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-4-oxobutanoyl]amino]-5-[[1-[[1-[[1-[[3-carboxy-1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID23295432
Molecular FormulaC49H66N12O18
Molecular Weight1111.13 g/mol
Exact Mass1110.46
IUPAC Name4-[[4-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-4-oxobutanoyl]amino]-5-[[1-[[1-[[1-[[3-carboxy-1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(=O)O)NC(=O)C(CC(N)=O)NC(=O)C(N)CO)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C49H66N12O18/c1-3-24(2)40(48(77)59-35(49(78)79)17-27-20-52-23-53-27)61-46(75)34(19-39(68)69)58-47(76)36(22-63)60-44(73)31(15-25-7-5-4-6-8-25)57-43(72)32(16-26-9-11-28(64)12-10-26)56-42(71)30(13-14-38(66)67)54-45(74)33(18-37(51)65)55-41(70)29(50)21-62/h4-12,20,23-24,29-36,40,62-64H,3,13-19,21-22,50H2,1-2H3,(H2,51,65)(H,52,53)(H,54,74)(H,55,70)(H,56,71)(H,57,72)(H,58,76)(H,59,77)(H,60,73)(H,61,75)(H,66,67)(H,68,69)(H,78,79)
InChIKeyOGKJIQIJCHKHPS-UHFFFAOYSA-N
XLogP-5.32
TPSA503.18 Ų
H-Bond Donors17
H-Bond Acceptors17
Rotatable Bonds34
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.13
LogP ≤ 5-5.32
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1017

Analyze 4-[[4-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-4-oxobutanoyl]amino]-5-[[1-[[1-[[1-[[3-carboxy-1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 25123179
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 155289371
(4S)-4-amino-5-[[(2S,3S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 134827053
2-[[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 19950994
4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 19952190
4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18494824
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 19953756
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 22655463
3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18253875
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18496598
5-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid
CID 22654251
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18744467

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-4-oxobutanoyl]amino]-5-[[1-[[1-[[1-[[3-carboxy-1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-[[4-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-4-oxobutanoyl]amino]-5-[[1-[[1-[[1-[[3-carboxy-1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 23295432) is 4-[[4-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-4-oxobutanoyl]amino]-5-[[1-[[1-[[1-[[3-carboxy-1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[[4-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-4-oxobutanoyl]amino]-5-[[1-[[1-[[1-[[3-carboxy-1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[[4-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-4-oxobutanoyl]amino]-5-[[1-[[1-[[1-[[3-carboxy-1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(=O)O)NC(=O)C(CC(N)=O)NC(=O)C(N)CO)C(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 4-[[4-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-4-oxobutanoyl]amino]-5-[[1-[[1-[[1-[[3-carboxy-1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is OGKJIQIJCHKHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H66N12O18/c1-3-24(2)40(48(77)59-35(49(78)79)17-27-20-52-23-53-27)61-46(75)34(19-39(68)69)58-47(76)36(22-63)60-44(73)31(15-25-7-5-4-6-8-25)57-43(72)32(16-26-9-11-28(64)12-10-26)56-42(71)30(13-14-38(66)67)54-45(74)33(18-37(51)65)55-41(70)29(50)21-62/h4-12,20,23-24,29-36,40,62-64H,3,13-19,21-22,50H2,1-2H3,(H2,51,65)(H,52,53)(H,54,74)(H,55,70)(H,56,71)(H,57,72)(H,58,76)(H,59,77)(H,60,73)(H,61,75)(H,66,67)(H,68,69)(H,78,79).
What are the key properties of 4-[[4-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-4-oxobutanoyl]amino]-5-[[1-[[1-[[1-[[3-carboxy-1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
4-[[4-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-4-oxobutanoyl]amino]-5-[[1-[[1-[[1-[[3-carboxy-1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1111.13 g/mol, XLogP of -5.32, 34 rotatable bonds, 17 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-4-oxobutanoyl]amino]-5-[[1-[[1-[[1-[[3-carboxy-1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 23295432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).