[(3aR,4R,6R,6aR)-4-(3-carbamoyl-2-oxopyrazin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C43H64N8O18 — CID 158114960

About [(3aR,4R,6R,6aR)-4-(3-carbamoyl-2-oxopyrazin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[(3aR,4R,6R,6aR)-4-(3-carbamoyl-2-oxopyrazin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 158114960) has the molecular formula C43H64N8O18 and a molecular weight of 981.02 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-(3-carbamoyl-2-oxopyrazin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: [(3aR,4R,6R,6aR)-4-(3-carbamoyl-2-oxopyrazin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 158114960
• Molecular Formula: C43H64N8O18
• Molecular Weight: 981.02 g/mol
• Exact Mass: 980.43
• IUPAC Name: [(3aR,4R,6R,6aR)-4-(3-carbamoyl-2-oxopyrazin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OC[C@H]1O[C@@H](n2ccnc(C(N)=O)c2=O)[C@@H]2OC(C)(C)O[C@@H]21.CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OC[C@H]1O[C@@H](n2ccnc(C(N)=O)c2=O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C23H34N4O9.C20H30N4O9/c1-11(2)13(26-21(31)36-22(3,4)5)20(30)32-10-12-15-16(35-23(6,7)34-15)19(33-12)27-9-8-25-14(17(24)28)18(27)29;1-9(2)11(23-19(30)33-20(3,4)5)18(29)31-8-10-13(25)14(26)17(32-10)24-7-6-22-12(15(21)27)16(24)28/h8-9,11-13,15-16,19H,10H2,1-7H3,(H2,24,28)(H,26,31);6-7,9-11,13-14,17,25-26H,8H2,1-5H3,(H2,21,27)(H,23,30)/t12-,13+,15-,16-,19-;10-,11+,13-,14-,17-/m11/s1
• InChIKey: FQWRUWNKQDGYPQ-SQABOEJMSA-N
• XLogP: -0.09
• TPSA: 362.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.02
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-(3-carbamoyl-2-oxopyrazin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of [(3aR,4R,6R,6aR)-4-(3-carbamoyl-2-oxopyrazin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 158114960) is [(3aR,4R,6R,6aR)-4-(3-carbamoyl-2-oxopyrazin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for [(3aR,4R,6R,6aR)-4-(3-carbamoyl-2-oxopyrazin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for [(3aR,4R,6R,6aR)-4-(3-carbamoyl-2-oxopyrazin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OC[C@H]1O[C@@H](n2ccnc(C(N)=O)c2=O)[C@@H]2OC(C)(C)O[C@@H]21.CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OC[C@H]1O[C@@H](n2ccnc(C(N)=O)c2=O)[C@H](O)[C@@H]1O.

What is the InChIKey of [(3aR,4R,6R,6aR)-4-(3-carbamoyl-2-oxopyrazin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is FQWRUWNKQDGYPQ-SQABOEJMSA-N. The full InChI is InChI=1S/C23H34N4O9.C20H30N4O9/c1-11(2)13(26-21(31)36-22(3,4)5)20(30)32-10-12-15-16(35-23(6,7)34-15)19(33-12)27-9-8-25-14(17(24)28)18(27)29;1-9(2)11(23-19(30)33-20(3,4)5)18(29)31-8-10-13(25)14(26)17(32-10)24-7-6-22-12(15(21)27)16(24)28/h8-9,11-13,15-16,19H,10H2,1-7H3,(H2,24,28)(H,26,31);6-7,9-11,13-14,17,25-26H,8H2,1-5H3,(H2,21,27)(H,23,30)/t12-,13+,15-,16-,19-;10-,11+,13-,14-,17-/m11/s1.

What are the key properties of [(3aR,4R,6R,6aR)-4-(3-carbamoyl-2-oxopyrazin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

[(3aR,4R,6R,6aR)-4-(3-carbamoyl-2-oxopyrazin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 981.02 g/mol, XLogP of -0.09, 14 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,6R,6aR)-4-(3-carbamoyl-2-oxopyrazin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 158114960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).