2-[[2-[[2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methylbutanoyl]amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetyl]amino]pentanedioic acid

C25H32N6O13 — CID 10371732

IUPAC2-[[2-[[2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methylbutanoyl]amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetyl]amino]pentanedioic acid
SMILESCC(C(N)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)C(O)c1ccc(O)cn1
InChIInChI=1S/C25H32N6O13/c1-9(17(36)11-3-2-10(32)8-27-11)15(26)21(39)30-16(22(40)28-12(24(41)42)4-5-14(34)35)20-18(37)19(38)23(44-20)31-7-6-13(33)29-25(31)43/h2-3,6-9,12,15-20,23,32,36-38H,4-5,26H2,1H3,(H,28,40)(H,30,39)(H,34,35)(H,41,42)(H,29,33,43)/t9?,12?,15?,16?,17?,18-,19+,20+,23+/m0/s1
InChIKeyJGINXUGXMDDSJF-NUAPMLEJSA-N
MW624.56 g/mol
LogP-4.13
Rot. Bonds13

About 2-[[2-[[2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methylbutanoyl]amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetyl]amino]pentanedioic acid

2-[[2-[[2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methylbutanoyl]amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetyl]amino]pentanedioic acid (PubChem CID 10371732) has the molecular formula C25H32N6O13 and a molecular weight of 624.56 g/mol. Its IUPAC name is 2-[[2-[[2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methylbutanoyl]amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methylbutanoyl]amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetyl]amino]pentanedioic acid
PubChem CID10371732
Molecular FormulaC25H32N6O13
Molecular Weight624.56 g/mol
Exact Mass624.20
IUPAC Name2-[[2-[[2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methylbutanoyl]amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetyl]amino]pentanedioic acid
SMILESCC(C(N)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)C(O)c1ccc(O)cn1
InChIInChI=1S/C25H32N6O13/c1-9(17(36)11-3-2-10(32)8-27-11)15(26)21(39)30-16(22(40)28-12(24(41)42)4-5-14(34)35)20-18(37)19(38)23(44-20)31-7-6-13(33)29-25(31)43/h2-3,6-9,12,15-20,23,32,36-38H,4-5,26H2,1H3,(H,28,40)(H,30,39)(H,34,35)(H,41,42)(H,29,33,43)/t9?,12?,15?,16?,17?,18-,19+,20+,23+/m0/s1
InChIKeyJGINXUGXMDDSJF-NUAPMLEJSA-N
XLogP-4.13
TPSA316.72 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.56
LogP ≤ 5-4.13
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Analyze 2-[[2-[[2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methylbutanoyl]amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetyl]amino]pentanedioic acid with MolForge

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Related Compounds

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
(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
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
1-O-[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 3-O-[(5-hydroxy-2-pyridinyl)methyl] propanedioate
CID 46874276
[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium
CID 162639687
[(2S)-1-[[(2S)-1-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanium chloride
CID 10840529
disodium;1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-phosphonatoethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 90671478
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18747457
1-[(2R,3R,4S,5S)-3-hydroxy-4-(1-hydroxyethyl)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118465861
methyl N-[2-dimethoxyphosphoryl-2-[[2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetyl]amino]acetyl]-N-methylcarbamate
CID 90921440

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methylbutanoyl]amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-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-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetyl]amino]pentanedioic acid (CID 10371732) is 2-[[2-[[2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methylbutanoyl]amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-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-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-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-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetyl]amino]pentanedioic acid is CC(C(N)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)C(O)c1ccc(O)cn1.
What is the InChIKey of 2-[[2-[[2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methylbutanoyl]amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetyl]amino]pentanedioic acid?
The InChIKey is JGINXUGXMDDSJF-NUAPMLEJSA-N. The full InChI is InChI=1S/C25H32N6O13/c1-9(17(36)11-3-2-10(32)8-27-11)15(26)21(39)30-16(22(40)28-12(24(41)42)4-5-14(34)35)20-18(37)19(38)23(44-20)31-7-6-13(33)29-25(31)43/h2-3,6-9,12,15-20,23,32,36-38H,4-5,26H2,1H3,(H,28,40)(H,30,39)(H,34,35)(H,41,42)(H,29,33,43)/t9?,12?,15?,16?,17?,18-,19+,20+,23+/m0/s1.
What are the key properties of 2-[[2-[[2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methylbutanoyl]amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetyl]amino]pentanedioic acid?
2-[[2-[[2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methylbutanoyl]amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetyl]amino]pentanedioic acid has a molecular weight of 624.56 g/mol, XLogP of -4.13, 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-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 10371732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).