(2S,4R)-4-[3-[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoylamino]pyrrolidine-2-carboxylic acid

C18H29N5O9 — CID 138750476

IUPAC(2S,4R)-4-[3-[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoylamino]pyrrolidine-2-carboxylic acid
SMILESO=C(CCc1cn(CCOC2OC(CO)C(O)C(O)C2O)nn1)N[C@H]1CN[C@H](C(=O)O)C1
InChIInChI=1S/C18H29N5O9/c24-8-12-14(26)15(27)16(28)18(32-12)31-4-3-23-7-9(21-22-23)1-2-13(25)20-10-5-11(17(29)30)19-6-10/h7,10-12,14-16,18-19,24,26-28H,1-6,8H2,(H,20,25)(H,29,30)/t10-,11+,12?,14?,15?,16?,18?/m1/s1
InChIKeyXPQDFOSJUXBIGG-ZUMXBAPWSA-N
MW459.46 g/mol
LogP-4.04
Rot. Bonds10

About (2S,4R)-4-[3-[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoylamino]pyrrolidine-2-carboxylic acid

(2S,4R)-4-[3-[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoylamino]pyrrolidine-2-carboxylic acid (PubChem CID 138750476) has the molecular formula C18H29N5O9 and a molecular weight of 459.46 g/mol. Its IUPAC name is (2S,4R)-4-[3-[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoylamino]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[3-[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoylamino]pyrrolidine-2-carboxylic acid
PubChem CID138750476
Molecular FormulaC18H29N5O9
Molecular Weight459.46 g/mol
Exact Mass459.20
IUPAC Name(2S,4R)-4-[3-[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoylamino]pyrrolidine-2-carboxylic acid
SMILESO=C(CCc1cn(CCOC2OC(CO)C(O)C(O)C2O)nn1)N[C@H]1CN[C@H](C(=O)O)C1
InChIInChI=1S/C18H29N5O9/c24-8-12-14(26)15(27)16(28)18(32-12)31-4-3-23-7-9(21-22-23)1-2-13(25)20-10-5-11(17(29)30)19-6-10/h7,10-12,14-16,18-19,24,26-28H,1-6,8H2,(H,20,25)(H,29,30)/t10-,11+,12?,14?,15?,16?,18?/m1/s1
InChIKeyXPQDFOSJUXBIGG-ZUMXBAPWSA-N
XLogP-4.04
TPSA208.52 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500459.46
LogP ≤ 5-4.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze (2S,4R)-4-[3-[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoylamino]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R,4R,5S,6R,7R,8R,11R,12S,13R,14R)-5,6,12,13-tetrahydroxy-14-[3-[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]-2,9,15,16-tetraoxatricyclo[9.3.1.14,8]hexadecan-7-yl]-3-[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]propanamide
CID 72543885
N-[2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-5-[4-[3-(ethylamino)-3-oxopropyl]triazol-1-yl]pentanamide
CID 167622764
N-[(2S,3R,4R,5S,6R)-2-[2-[4-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 71467188
(2S,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[2-[4-[[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59053329
3,5-bis[[1-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]benzoic acid
CID 126705392
3-[1-[2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxyethyl]triazol-4-yl]-N-[(6R,8S,14S,20S,32R,34S,40S,46S,58R,60S,66S,72S)-3,9,15,21,29,35,41,47,55,61,67,73-dodecaoxo-32,58-bis[3-[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoylamino]-1,4,10,16,22,25,26,27,30,36,42,48,51,52,53,56,62,68,77,78-icosazatridecacyclo[74.2.1.124,27.150,53.04,8.010,14.016,20.030,34.036,40.042,46.056,60.062,66.068,72]henoctaconta-24(81),25,50(80),51,76(79),77-hexaen-6-yl]propanamide;methane
CID 159679347
methyl 3,4,5-tris[3-[3-[1-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-4-yl]propanoylamino]propoxy]benzoate
CID 11194220
1-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]triazole-4-carbaldehyde
CID 163485190
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethoxy]oxane-3,4,5-triol
CID 102169491
1-O-(2-bromoethyl) 4-O-[3-[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2,2-bis[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propyl] butanedioate
CID 62706242
(2S,3S,4S,5S,6R)-2-[2-[2-[2-[2-[2-[2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 139212609
3-(1-phenyltriazol-4-yl)-N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide
CID 126842899

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[3-[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoylamino]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[3-[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoylamino]pyrrolidine-2-carboxylic acid (CID 138750476) is (2S,4R)-4-[3-[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoylamino]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[3-[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoylamino]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[3-[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoylamino]pyrrolidine-2-carboxylic acid is O=C(CCc1cn(CCOC2OC(CO)C(O)C(O)C2O)nn1)N[C@H]1CN[C@H](C(=O)O)C1.
What is the InChIKey of (2S,4R)-4-[3-[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoylamino]pyrrolidine-2-carboxylic acid?
The InChIKey is XPQDFOSJUXBIGG-ZUMXBAPWSA-N. The full InChI is InChI=1S/C18H29N5O9/c24-8-12-14(26)15(27)16(28)18(32-12)31-4-3-23-7-9(21-22-23)1-2-13(25)20-10-5-11(17(29)30)19-6-10/h7,10-12,14-16,18-19,24,26-28H,1-6,8H2,(H,20,25)(H,29,30)/t10-,11+,12?,14?,15?,16?,18?/m1/s1.
What are the key properties of (2S,4R)-4-[3-[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoylamino]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-[3-[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoylamino]pyrrolidine-2-carboxylic acid has a molecular weight of 459.46 g/mol, XLogP of -4.04, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[3-[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoylamino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 138750476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).