2-[(3aR,4R,6R,6aR)-4-[4-[[(2S)-2-amino-3-phenylpropanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl (2S)-2-amino-3-methylbutanoate

C25H31N5O9 — CID 167279184

IUPAC2-[(3aR,4R,6R,6aR)-4-[4-[[(2S)-2-amino-3-phenylpropanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OCC[C@H]1O[C@@H](n2ccc(NOC(=O)[C@@H](N)Cc3ccccc3)nc2=O)[C@@H]2OC(=O)O[C@@H]21
InChIInChI=1S/C25H31N5O9/c1-13(2)18(27)23(32)35-11-9-16-19-20(38-25(34)37-19)21(36-16)30-10-8-17(28-24(30)33)29-39-22(31)15(26)12-14-6-4-3-5-7-14/h3-8,10,13,15-16,18-21H,9,11-12,26-27H2,1-2H3,(H,28,29,33)/t15-,16+,18-,19+,20+,21+/m0/s1
InChIKeyLEOCRGNANCBWPI-NAYJHWTMSA-N
MW545.55 g/mol
LogP0.40
Rot. Bonds11

About 2-[(3aR,4R,6R,6aR)-4-[4-[[(2S)-2-amino-3-phenylpropanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl (2S)-2-amino-3-methylbutanoate

2-[(3aR,4R,6R,6aR)-4-[4-[[(2S)-2-amino-3-phenylpropanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl (2S)-2-amino-3-methylbutanoate (PubChem CID 167279184) has the molecular formula C25H31N5O9 and a molecular weight of 545.55 g/mol. Its IUPAC name is 2-[(3aR,4R,6R,6aR)-4-[4-[[(2S)-2-amino-3-phenylpropanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name2-[(3aR,4R,6R,6aR)-4-[4-[[(2S)-2-amino-3-phenylpropanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl (2S)-2-amino-3-methylbutanoate
PubChem CID167279184
Molecular FormulaC25H31N5O9
Molecular Weight545.55 g/mol
Exact Mass545.21
IUPAC Name2-[(3aR,4R,6R,6aR)-4-[4-[[(2S)-2-amino-3-phenylpropanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OCC[C@H]1O[C@@H](n2ccc(NOC(=O)[C@@H](N)Cc3ccccc3)nc2=O)[C@@H]2OC(=O)O[C@@H]21
InChIInChI=1S/C25H31N5O9/c1-13(2)18(27)23(32)35-11-9-16-19-20(38-25(34)37-19)21(36-16)30-10-8-17(28-24(30)33)29-39-22(31)15(26)12-14-6-4-3-5-7-14/h3-8,10,13,15-16,18-21H,9,11-12,26-27H2,1-2H3,(H,28,29,33)/t15-,16+,18-,19+,20+,21+/m0/s1
InChIKeyLEOCRGNANCBWPI-NAYJHWTMSA-N
XLogP0.40
TPSA196.32 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.55
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(3aR,4R,6R,6aR)-4-[4-[[(2S)-2-amino-3-phenylpropanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl (2S)-2-amino-3-methylbutanoate with MolForge

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Related Compounds

[(5R,7R)-5-[4-[[(2R)-2-amino-3-methylbutanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2,3-dioxo-4a,5,7,7a-tetrahydrofuro[3,4-b][1,4]dioxin-7-yl]methyl benzoate
CID 171724854
[(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 167279276
[[1-[(3aR,4R,6R,6aR)-2-oxo-6-(propan-2-yloxycarbonyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]amino] (2R,3R)-2-amino-3-hydroxybutanoate
CID 167279263
[[1-[(1R,3R,3aR,11aR)-1-(hydroxymethyl)-5,10-dioxo-1,3,3a,11a-tetrahydrofuro[3,4-c][2,5]benzodioxocin-3-yl]-2-oxopyrimidin-4-yl]amino] (3R)-2-amino-3-hydroxybutanoate
CID 166560402
[[1-[(1R,3R,3aR,11aR)-1-(hydroxymethyl)-5,10-dioxo-1,3,3a,11a-tetrahydrofuro[3,4-c][2,5]benzodioxocin-3-yl]-2-oxopyrimidin-4-yl]amino] (2R,3R)-2-amino-3-hydroxybutanoate
CID 166560289
[(3aR,4R,6R,6aR)-4-[4-[[(2R)-2-aminopropanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methoxybenzoate
CID 167279085
[(1R,3R,3aR,11aR)-3-[4-[[(2R)-2-amino-3-hydroxypropanoyl]oxyamino]-2-oxopyrimidin-1-yl]-5,10-dioxo-1,3,3a,11a-tetrahydrofuro[3,4-c][2,5]benzodioxocin-1-yl]methyl (2S)-2-amino-3-hydroxypropanoate
CID 171724847
[[1-[(3aR,4R,6R,6aR)-2-oxo-6-(propan-2-yloxymethoxycarbonyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]amino] 2-methylpropanoate
CID 167279428
[(3aR,4R,6R,6aR)-4-[4-[[(2R)-2-amino-3-hydroxybutanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-(trifluoromethoxy)benzoate
CID 167279180
[(4aR,5R,7R,7aR)-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,3-dioxo-4a,5,7,7a-tetrahydrofuro[3,4-b][1,4]dioxin-7-yl]methyl (2S,3R)-2-amino-3-hydroxybutanoate
CID 167279291
2-[(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl 2,2,2-trifluoroacetate
CID 167279255
[[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]amino] but-2-ynoate
CID 167279349

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4R,6R,6aR)-4-[4-[[(2S)-2-amino-3-phenylpropanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of 2-[(3aR,4R,6R,6aR)-4-[4-[[(2S)-2-amino-3-phenylpropanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl (2S)-2-amino-3-methylbutanoate (CID 167279184) is 2-[(3aR,4R,6R,6aR)-4-[4-[[(2S)-2-amino-3-phenylpropanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for 2-[(3aR,4R,6R,6aR)-4-[4-[[(2S)-2-amino-3-phenylpropanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for 2-[(3aR,4R,6R,6aR)-4-[4-[[(2S)-2-amino-3-phenylpropanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)OCC[C@H]1O[C@@H](n2ccc(NOC(=O)[C@@H](N)Cc3ccccc3)nc2=O)[C@@H]2OC(=O)O[C@@H]21.
What is the InChIKey of 2-[(3aR,4R,6R,6aR)-4-[4-[[(2S)-2-amino-3-phenylpropanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is LEOCRGNANCBWPI-NAYJHWTMSA-N. The full InChI is InChI=1S/C25H31N5O9/c1-13(2)18(27)23(32)35-11-9-16-19-20(38-25(34)37-19)21(36-16)30-10-8-17(28-24(30)33)29-39-22(31)15(26)12-14-6-4-3-5-7-14/h3-8,10,13,15-16,18-21H,9,11-12,26-27H2,1-2H3,(H,28,29,33)/t15-,16+,18-,19+,20+,21+/m0/s1.
What are the key properties of 2-[(3aR,4R,6R,6aR)-4-[4-[[(2S)-2-amino-3-phenylpropanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl (2S)-2-amino-3-methylbutanoate?
2-[(3aR,4R,6R,6aR)-4-[4-[[(2S)-2-amino-3-phenylpropanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 545.55 g/mol, XLogP of 0.40, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4R,6R,6aR)-4-[4-[[(2S)-2-amino-3-phenylpropanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 167279184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).