[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C22H35N3O8 — CID 130438401

IUPAC[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)OC[C@H]1O[C@@H](N2C=CCC(C(N)=O)=C2)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H35N3O8/c1-6-12(2)15(24-21(30)33-22(3,4)5)20(29)31-11-14-16(26)17(27)19(32-14)25-9-7-8-13(10-25)18(23)28/h7,9-10,12,14-17,19,26-27H,6,8,11H2,1-5H3,(H2,23,28)(H,24,30)/t12-,14+,15-,16+,17+,19+/m0/s1
InChIKeyMLIMYBYKGHVHRW-ULWCDANDSA-N
MW469.54 g/mol
LogP0.50
Rot. Bonds8

About [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 130438401) has the molecular formula C22H35N3O8 and a molecular weight of 469.54 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID130438401
Molecular FormulaC22H35N3O8
Molecular Weight469.54 g/mol
Exact Mass469.24
IUPAC Name[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)OC[C@H]1O[C@@H](N2C=CCC(C(N)=O)=C2)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H35N3O8/c1-6-12(2)15(24-21(30)33-22(3,4)5)20(29)31-11-14-16(26)17(27)19(32-14)25-9-7-8-13(10-25)18(23)28/h7,9-10,12,14-17,19,26-27H,6,8,11H2,1-5H3,(H2,23,28)(H,24,30)/t12-,14+,15-,16+,17+,19+/m0/s1
InChIKeyMLIMYBYKGHVHRW-ULWCDANDSA-N
XLogP0.50
TPSA160.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate with MolForge

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Related Compounds

[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-[3-(2-methylpropanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 177261189
[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 11962031
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 69037308
[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 130438402
[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 130438404
[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 130438405
[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 130438406
[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 140909557
[(2R,3R,4R,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(3-carbamoyl-4H-pyridin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 153619117
[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate
CID 153619142
1-[(2R,3R,4R,5R)-3,4-bis[[(2S)-2-amino-3-methylbutanoyl]oxy]-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid
CID 153619194
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 153619200

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 130438401) is [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)OC[C@H]1O[C@@H](N2C=CCC(C(N)=O)=C2)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is MLIMYBYKGHVHRW-ULWCDANDSA-N. The full InChI is InChI=1S/C22H35N3O8/c1-6-12(2)15(24-21(30)33-22(3,4)5)20(29)31-11-14-16(26)17(27)19(32-14)25-9-7-8-13(10-25)18(23)28/h7,9-10,12,14-17,19,26-27H,6,8,11H2,1-5H3,(H2,23,28)(H,24,30)/t12-,14+,15-,16+,17+,19+/m0/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 469.54 g/mol, XLogP of 0.50, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 130438401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).