(2R,3R,4S)-3-acetamido-4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C17H24N4O10S2 — CID 87926616

IUPAC(2R,3R,4S)-3-acetamido-4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)Nc1nc(C)c(S(=O)(=O)N[C@H]2C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]2NC(C)=O)s1
InChIInChI=1S/C17H24N4O10S2/c1-6-16(32-17(18-6)20-8(3)24)33(29,30)21-9-4-11(15(27)28)31-14(12(9)19-7(2)23)13(26)10(25)5-22/h4,9-10,12-14,21-22,25-26H,5H2,1-3H3,(H,19,23)(H,27,28)(H,18,20,24)/t9-,10+,12+,13+,14+/m0/s1
InChIKeyNJBUZKGSIKGFHK-NRFQWKTPSA-N
MW508.53 g/mol
LogP-2.36
Rot. Bonds9

About (2R,3R,4S)-3-acetamido-4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 87926616) has the molecular formula C17H24N4O10S2 and a molecular weight of 508.53 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID87926616
Molecular FormulaC17H24N4O10S2
Molecular Weight508.53 g/mol
Exact Mass508.09
IUPAC Name(2R,3R,4S)-3-acetamido-4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)Nc1nc(C)c(S(=O)(=O)N[C@H]2C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]2NC(C)=O)s1
InChIInChI=1S/C17H24N4O10S2/c1-6-16(32-17(18-6)20-8(3)24)33(29,30)21-9-4-11(15(27)28)31-14(12(9)19-7(2)23)13(26)10(25)5-22/h4,9-10,12-14,21-22,25-26H,5H2,1-3H3,(H,19,23)(H,27,28)(H,18,20,24)/t9-,10+,12+,13+,14+/m0/s1
InChIKeyNJBUZKGSIKGFHK-NRFQWKTPSA-N
XLogP-2.36
TPSA224.48 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500508.53
LogP ≤ 5-2.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze (2R,3R,4S)-3-acetamido-4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid with MolForge

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Related Compounds

(2R,3R,4S)-3-acetamido-4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 10185774

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 87926616) is (2R,3R,4S)-3-acetamido-4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)Nc1nc(C)c(S(=O)(=O)N[C@H]2C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]2NC(C)=O)s1.
What is the InChIKey of (2R,3R,4S)-3-acetamido-4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is NJBUZKGSIKGFHK-NRFQWKTPSA-N. The full InChI is InChI=1S/C17H24N4O10S2/c1-6-16(32-17(18-6)20-8(3)24)33(29,30)21-9-4-11(15(27)28)31-14(12(9)19-7(2)23)13(26)10(25)5-22/h4,9-10,12-14,21-22,25-26H,5H2,1-3H3,(H,19,23)(H,27,28)(H,18,20,24)/t9-,10+,12+,13+,14+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 508.53 g/mol, XLogP of -2.36, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 87926616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).