tert-butyl (2S,3S)-3-[[(3aR,4S,6R,6aR)-2,2-diethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-3-[(3aR,4R,6R,6aR)-4-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(phenylmethoxycarbonylamino)propanoate

C49H66N4O16 — CID 16753518

About tert-butyl (2S,3S)-3-[[(3aR,4S,6R,6aR)-2,2-diethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-3-[(3aR,4R,6R,6aR)-4-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(phenylmethoxycarbonylamino)propanoate

tert-butyl (2S,3S)-3-[[(3aR,4S,6R,6aR)-2,2-diethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-3-[(3aR,4R,6R,6aR)-4-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 16753518) has the molecular formula C49H66N4O16 and a molecular weight of 967.08 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-[[(3aR,4S,6R,6aR)-2,2-diethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-3-[(3aR,4R,6R,6aR)-4-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S,3S)-3-[[(3aR,4S,6R,6aR)-2,2-diethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-3-[(3aR,4R,6R,6aR)-4-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(phenylmethoxycarbonylamino)propanoate
• PubChem CID: 16753518
• Molecular Formula: C49H66N4O16
• Molecular Weight: 967.08 g/mol
• Exact Mass: 966.45
• IUPAC Name: tert-butyl (2S,3S)-3-[[(3aR,4S,6R,6aR)-2,2-diethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-3-[(3aR,4R,6R,6aR)-4-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(phenylmethoxycarbonylamino)propanoate
• SMILES: CCC1(CC)O[C@H]2[C@H](O[C@H]([C@H]3O[C@@H](n4ccc(=O)n(COCc5ccccc5)c4=O)[C@@H]4OC(C)(C)O[C@H]34)[C@H](NC(=O)OCc3ccccc3)C(=O)OC(C)(C)C)O[C@H](CNC(=O)OC(C)(C)C)[C@H]2O1
• InChI: InChI=1S/C49H66N4O16/c1-11-49(12-2)66-34-31(25-50-43(56)69-47(6,7)8)61-42(39(34)67-49)63-35(33(41(55)68-46(3,4)5)51-44(57)60-27-30-21-17-14-18-22-30)36-37-38(65-48(9,10)64-37)40(62-36)52-24-23-32(54)53(45(52)58)28-59-26-29-19-15-13-16-20-29/h13-24,31,33-40,42H,11-12,25-28H2,1-10H3,(H,50,56)(H,51,57)/t31-,33+,34-,35+,36-,37-,38-,39-,40-,42+/m1/s1
• InChIKey: OHMKEMCWLGNXSA-HATQKTMESA-N
• XLogP: 5.17
• TPSA: 220.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.08
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-[[(3aR,4S,6R,6aR)-2,2-diethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-3-[(3aR,4R,6R,6aR)-4-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(phenylmethoxycarbonylamino)propanoate?

The IUPAC name of tert-butyl (2S,3S)-3-[[(3aR,4S,6R,6aR)-2,2-diethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-3-[(3aR,4R,6R,6aR)-4-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(phenylmethoxycarbonylamino)propanoate (CID 16753518) is tert-butyl (2S,3S)-3-[[(3aR,4S,6R,6aR)-2,2-diethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-3-[(3aR,4R,6R,6aR)-4-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(phenylmethoxycarbonylamino)propanoate.

What is the SMILES notation for tert-butyl (2S,3S)-3-[[(3aR,4S,6R,6aR)-2,2-diethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-3-[(3aR,4R,6R,6aR)-4-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(phenylmethoxycarbonylamino)propanoate?

The canonical SMILES for tert-butyl (2S,3S)-3-[[(3aR,4S,6R,6aR)-2,2-diethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-3-[(3aR,4R,6R,6aR)-4-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(phenylmethoxycarbonylamino)propanoate is CCC1(CC)O[C@H]2[C@H](O[C@H]([C@H]3O[C@@H](n4ccc(=O)n(COCc5ccccc5)c4=O)[C@@H]4OC(C)(C)O[C@H]34)[C@H](NC(=O)OCc3ccccc3)C(=O)OC(C)(C)C)O[C@H](CNC(=O)OC(C)(C)C)[C@H]2O1.

What is the InChIKey of tert-butyl (2S,3S)-3-[[(3aR,4S,6R,6aR)-2,2-diethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-3-[(3aR,4R,6R,6aR)-4-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(phenylmethoxycarbonylamino)propanoate?

The InChIKey is OHMKEMCWLGNXSA-HATQKTMESA-N. The full InChI is InChI=1S/C49H66N4O16/c1-11-49(12-2)66-34-31(25-50-43(56)69-47(6,7)8)61-42(39(34)67-49)63-35(33(41(55)68-46(3,4)5)51-44(57)60-27-30-21-17-14-18-22-30)36-37-38(65-48(9,10)64-37)40(62-36)52-24-23-32(54)53(45(52)58)28-59-26-29-19-15-13-16-20-29/h13-24,31,33-40,42H,11-12,25-28H2,1-10H3,(H,50,56)(H,51,57)/t31-,33+,34-,35+,36-,37-,38-,39-,40-,42+/m1/s1.

What are the key properties of tert-butyl (2S,3S)-3-[[(3aR,4S,6R,6aR)-2,2-diethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-3-[(3aR,4R,6R,6aR)-4-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(phenylmethoxycarbonylamino)propanoate?

tert-butyl (2S,3S)-3-[[(3aR,4S,6R,6aR)-2,2-diethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-3-[(3aR,4R,6R,6aR)-4-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 967.08 g/mol, XLogP of 5.17, 17 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3S)-3-[[(3aR,4S,6R,6aR)-2,2-diethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-3-[(3aR,4R,6R,6aR)-4-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 16753518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).