[3-[(2R,3R,4S,5S)-5-[(1R)-1-[[(3aS,4S,7aS)-2,2-dimethyl-6-(phenylcarbamoyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-amino-2-oxoethyl]-3-hydroxy-4-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate

C32H40N4O12 — CID 71222060

About [3-[(2R,3R,4S,5S)-5-[(1R)-1-[[(3aS,4S,7aS)-2,2-dimethyl-6-(phenylcarbamoyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-amino-2-oxoethyl]-3-hydroxy-4-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate

[3-[(2R,3R,4S,5S)-5-[(1R)-1-[[(3aS,4S,7aS)-2,2-dimethyl-6-(phenylcarbamoyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-amino-2-oxoethyl]-3-hydroxy-4-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 71222060) has the molecular formula C32H40N4O12 and a molecular weight of 672.69 g/mol. Its IUPAC name is [3-[(2R,3R,4S,5S)-5-[(1R)-1-[[(3aS,4S,7aS)-2,2-dimethyl-6-(phenylcarbamoyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-amino-2-oxoethyl]-3-hydroxy-4-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [3-[(2R,3R,4S,5S)-5-[(1R)-1-[[(3aS,4S,7aS)-2,2-dimethyl-6-(phenylcarbamoyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-amino-2-oxoethyl]-3-hydroxy-4-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 71222060
• Molecular Formula: C32H40N4O12
• Molecular Weight: 672.69 g/mol
• Exact Mass: 672.26
• IUPAC Name: [3-[(2R,3R,4S,5S)-5-[(1R)-1-[[(3aS,4S,7aS)-2,2-dimethyl-6-(phenylcarbamoyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-amino-2-oxoethyl]-3-hydroxy-4-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate
• SMILES: C[C@H]1[C@@H](O)[C@H](n2ccc(=O)n(COC(=O)C(C)(C)C)c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)Nc2ccccc2)=C[C@@H]2OC(C)(C)O[C@H]12)C(N)=O
• InChI: InChI=1S/C32H40N4O12/c1-16-21(38)27(35-13-12-20(37)36(30(35)42)15-43-29(41)31(2,3)4)45-22(16)24(25(33)39)46-28-23-18(47-32(5,6)48-23)14-19(44-28)26(40)34-17-10-8-7-9-11-17/h7-14,16,18,21-24,27-28,38H,15H2,1-6H3,(H2,33,39)(H,34,40)/t16-,18-,21+,22-,23-,24+,27+,28+/m0/s1
• InChIKey: VJSXIRIUYMWKII-WFVLXZCUSA-N
• XLogP: 0.72
• TPSA: 208.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.69
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [3-[(2R,3R,4S,5S)-5-[(1R)-1-[[(3aS,4S,7aS)-2,2-dimethyl-6-(phenylcarbamoyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-amino-2-oxoethyl]-3-hydroxy-4-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [3-[(2R,3R,4S,5S)-5-[(1R)-1-[[(3aS,4S,7aS)-2,2-dimethyl-6-(phenylcarbamoyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-amino-2-oxoethyl]-3-hydroxy-4-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate (CID 71222060) is [3-[(2R,3R,4S,5S)-5-[(1R)-1-[[(3aS,4S,7aS)-2,2-dimethyl-6-(phenylcarbamoyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-amino-2-oxoethyl]-3-hydroxy-4-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [3-[(2R,3R,4S,5S)-5-[(1R)-1-[[(3aS,4S,7aS)-2,2-dimethyl-6-(phenylcarbamoyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-amino-2-oxoethyl]-3-hydroxy-4-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [3-[(2R,3R,4S,5S)-5-[(1R)-1-[[(3aS,4S,7aS)-2,2-dimethyl-6-(phenylcarbamoyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-amino-2-oxoethyl]-3-hydroxy-4-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate is C[C@H]1[C@@H](O)[C@H](n2ccc(=O)n(COC(=O)C(C)(C)C)c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)Nc2ccccc2)=C[C@@H]2OC(C)(C)O[C@H]12)C(N)=O.

What is the InChIKey of [3-[(2R,3R,4S,5S)-5-[(1R)-1-[[(3aS,4S,7aS)-2,2-dimethyl-6-(phenylcarbamoyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-amino-2-oxoethyl]-3-hydroxy-4-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is VJSXIRIUYMWKII-WFVLXZCUSA-N. The full InChI is InChI=1S/C32H40N4O12/c1-16-21(38)27(35-13-12-20(37)36(30(35)42)15-43-29(41)31(2,3)4)45-22(16)24(25(33)39)46-28-23-18(47-32(5,6)48-23)14-19(44-28)26(40)34-17-10-8-7-9-11-17/h7-14,16,18,21-24,27-28,38H,15H2,1-6H3,(H2,33,39)(H,34,40)/t16-,18-,21+,22-,23-,24+,27+,28+/m0/s1.

What are the key properties of [3-[(2R,3R,4S,5S)-5-[(1R)-1-[[(3aS,4S,7aS)-2,2-dimethyl-6-(phenylcarbamoyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-amino-2-oxoethyl]-3-hydroxy-4-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate?

[3-[(2R,3R,4S,5S)-5-[(1R)-1-[[(3aS,4S,7aS)-2,2-dimethyl-6-(phenylcarbamoyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-amino-2-oxoethyl]-3-hydroxy-4-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 672.69 g/mol, XLogP of 0.72, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2R,3R,4S,5S)-5-[(1R)-1-[[(3aS,4S,7aS)-2,2-dimethyl-6-(phenylcarbamoyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-amino-2-oxoethyl]-3-hydroxy-4-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 71222060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).