2-[(2R,3R,4S)-6-carboxy-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-4-yl]indazole-5-carboxylic acid

C21H25N3O9 — CID 164936574

IUPAC2-[(2R,3R,4S)-6-carboxy-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-4-yl]indazole-5-carboxylic acid
SMILESCC(C)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1n1cc2cc(C(=O)O)ccc2n1
InChIInChI=1S/C21H25N3O9/c1-9(2)19(28)22-16-13(6-15(21(31)32)33-18(16)17(27)14(26)8-25)24-7-11-5-10(20(29)30)3-4-12(11)23-24/h3-7,9,13-14,16-18,25-27H,8H2,1-2H3,(H,22,28)(H,29,30)(H,31,32)/t13-,14+,16+,17+,18+/m0/s1
InChIKeyCYKJJOBGMPONJK-QBBQCFRVSA-N
MW463.44 g/mol
LogP-0.50
Rot. Bonds8

About 2-[(2R,3R,4S)-6-carboxy-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-4-yl]indazole-5-carboxylic acid

2-[(2R,3R,4S)-6-carboxy-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-4-yl]indazole-5-carboxylic acid (PubChem CID 164936574) has the molecular formula C21H25N3O9 and a molecular weight of 463.44 g/mol. Its IUPAC name is 2-[(2R,3R,4S)-6-carboxy-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-4-yl]indazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2R,3R,4S)-6-carboxy-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-4-yl]indazole-5-carboxylic acid
PubChem CID164936574
Molecular FormulaC21H25N3O9
Molecular Weight463.44 g/mol
Exact Mass463.16
IUPAC Name2-[(2R,3R,4S)-6-carboxy-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-4-yl]indazole-5-carboxylic acid
SMILESCC(C)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1n1cc2cc(C(=O)O)ccc2n1
InChIInChI=1S/C21H25N3O9/c1-9(2)19(28)22-16-13(6-15(21(31)32)33-18(16)17(27)14(26)8-25)24-7-11-5-10(20(29)30)3-4-12(11)23-24/h3-7,9,13-14,16-18,25-27H,8H2,1-2H3,(H,22,28)(H,29,30)(H,31,32)/t13-,14+,16+,17+,18+/m0/s1
InChIKeyCYKJJOBGMPONJK-QBBQCFRVSA-N
XLogP-0.50
TPSA191.44 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.44
LogP ≤ 5-0.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-[(2R,3R,4S)-6-carboxy-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-4-yl]indazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S)-6-carboxy-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-4-yl]indazole-5-carboxylic acid?
The IUPAC name of 2-[(2R,3R,4S)-6-carboxy-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-4-yl]indazole-5-carboxylic acid (CID 164936574) is 2-[(2R,3R,4S)-6-carboxy-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-4-yl]indazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2R,3R,4S)-6-carboxy-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-4-yl]indazole-5-carboxylic acid?
The canonical SMILES for 2-[(2R,3R,4S)-6-carboxy-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-4-yl]indazole-5-carboxylic acid is CC(C)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1n1cc2cc(C(=O)O)ccc2n1.
What is the InChIKey of 2-[(2R,3R,4S)-6-carboxy-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-4-yl]indazole-5-carboxylic acid?
The InChIKey is CYKJJOBGMPONJK-QBBQCFRVSA-N. The full InChI is InChI=1S/C21H25N3O9/c1-9(2)19(28)22-16-13(6-15(21(31)32)33-18(16)17(27)14(26)8-25)24-7-11-5-10(20(29)30)3-4-12(11)23-24/h3-7,9,13-14,16-18,25-27H,8H2,1-2H3,(H,22,28)(H,29,30)(H,31,32)/t13-,14+,16+,17+,18+/m0/s1.
What are the key properties of 2-[(2R,3R,4S)-6-carboxy-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-4-yl]indazole-5-carboxylic acid?
2-[(2R,3R,4S)-6-carboxy-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-4-yl]indazole-5-carboxylic acid has a molecular weight of 463.44 g/mol, XLogP of -0.50, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S)-6-carboxy-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-4-yl]indazole-5-carboxylic acid is sourced from PubChem (CID 164936574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).