2-[[2-[[2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methylbutanoyl]amino]-2-[3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetyl]amino]pentanedioic acid

C26H34N6O13 — CID 162903496

IUPAC2-[[2-[[2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methylbutanoyl]amino]-2-[3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetyl]amino]pentanedioic acid
SMILESCc1cn(C2OC(C(NC(=O)C(N)C(C)C(O)c3ccc(O)cn3)C(=O)NC(CCC(=O)O)C(=O)O)C(O)C2O)c(=O)[nH]c1=O
InChIInChI=1S/C26H34N6O13/c1-9-8-32(26(44)31-21(9)39)24-19(38)18(37)20(45-24)16(23(41)29-13(25(42)43)5-6-14(34)35)30-22(40)15(27)10(2)17(36)12-4-3-11(33)7-28-12/h3-4,7-8,10,13,15-20,24,33,36-38H,5-6,27H2,1-2H3,(H,29,41)(H,30,40)(H,34,35)(H,42,43)(H,31,39,44)
InChIKeyMZOHDIKJRTYOGL-UHFFFAOYSA-N
MW638.59 g/mol
LogP-3.82
Rot. Bonds13

About 2-[[2-[[2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methylbutanoyl]amino]-2-[3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetyl]amino]pentanedioic acid

2-[[2-[[2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methylbutanoyl]amino]-2-[3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetyl]amino]pentanedioic acid (PubChem CID 162903496) has the molecular formula C26H34N6O13 and a molecular weight of 638.59 g/mol. Its IUPAC name is 2-[[2-[[2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methylbutanoyl]amino]-2-[3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methylbutanoyl]amino]-2-[3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetyl]amino]pentanedioic acid
PubChem CID162903496
Molecular FormulaC26H34N6O13
Molecular Weight638.59 g/mol
Exact Mass638.22
IUPAC Name2-[[2-[[2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methylbutanoyl]amino]-2-[3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetyl]amino]pentanedioic acid
SMILESCc1cn(C2OC(C(NC(=O)C(N)C(C)C(O)c3ccc(O)cn3)C(=O)NC(CCC(=O)O)C(=O)O)C(O)C2O)c(=O)[nH]c1=O
InChIInChI=1S/C26H34N6O13/c1-9-8-32(26(44)31-21(9)39)24-19(38)18(37)20(45-24)16(23(41)29-13(25(42)43)5-6-14(34)35)30-22(40)15(27)10(2)17(36)12-4-3-11(33)7-28-12/h3-4,7-8,10,13,15-20,24,33,36-38H,5-6,27H2,1-2H3,(H,29,41)(H,30,40)(H,34,35)(H,42,43)(H,31,39,44)
InChIKeyMZOHDIKJRTYOGL-UHFFFAOYSA-N
XLogP-3.82
TPSA316.72 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500638.59
LogP ≤ 5-3.82
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Analyze 2-[[2-[[2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methylbutanoyl]amino]-2-[3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetyl]amino]pentanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)butanoyl]amino]-2-[5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
CID 85110022
(2R)-2-[[(2R,3R,4R)-2-amino-4-hydroxy-3-methyl-4-pyridin-2-ylbutanoyl]amino]-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
CID 163045814
(2S)-2-[[(2S,3S,4S)-2-amino-4-hydroxy-4-(4-methoxyphenyl)-3-methylbutanoyl]amino]-2-[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
CID 135012388
(2S)-2-[[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methylbutanoyl]amino]-2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid;N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1S)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
CID 11979673
1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6473775
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139024626
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18747457
(2S)-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
CID 122197468
[(2R,3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butanoate
CID 25016386
(2S)-2-[[(2S,4R)-2-amino-5-carbamoyloxy-4-hydroxypentanoyl]amino]-2-[(2R,3S,4R,5R)-5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
CID 171342408
2-[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]propanoylamino]pentanedioic acid
CID 18745102
1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxyethenyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 141033816

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methylbutanoyl]amino]-2-[3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methylbutanoyl]amino]-2-[3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetyl]amino]pentanedioic acid (CID 162903496) is 2-[[2-[[2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methylbutanoyl]amino]-2-[3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methylbutanoyl]amino]-2-[3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methylbutanoyl]amino]-2-[3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetyl]amino]pentanedioic acid is Cc1cn(C2OC(C(NC(=O)C(N)C(C)C(O)c3ccc(O)cn3)C(=O)NC(CCC(=O)O)C(=O)O)C(O)C2O)c(=O)[nH]c1=O.
What is the InChIKey of 2-[[2-[[2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methylbutanoyl]amino]-2-[3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetyl]amino]pentanedioic acid?
The InChIKey is MZOHDIKJRTYOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O13/c1-9-8-32(26(44)31-21(9)39)24-19(38)18(37)20(45-24)16(23(41)29-13(25(42)43)5-6-14(34)35)30-22(40)15(27)10(2)17(36)12-4-3-11(33)7-28-12/h3-4,7-8,10,13,15-20,24,33,36-38H,5-6,27H2,1-2H3,(H,29,41)(H,30,40)(H,34,35)(H,42,43)(H,31,39,44).
What are the key properties of 2-[[2-[[2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methylbutanoyl]amino]-2-[3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetyl]amino]pentanedioic acid?
2-[[2-[[2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methylbutanoyl]amino]-2-[3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetyl]amino]pentanedioic acid has a molecular weight of 638.59 g/mol, XLogP of -3.82, 13 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methylbutanoyl]amino]-2-[3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 162903496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).