tert-butyl (2S,3S)-3-[[(3aR,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-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(phenylmethoxycarbonylamino)propanoate

C41H58N4O15 — CID 46908375

About tert-butyl (2S,3S)-3-[[(3aR,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-dioxopyrimidin-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,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-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 46908375) has the molecular formula C41H58N4O15 and a molecular weight of 846.93 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-[[(3aR,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-dioxopyrimidin-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,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-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(phenylmethoxycarbonylamino)propanoate
• PubChem CID: 46908375
• Molecular Formula: C41H58N4O15
• Molecular Weight: 846.93 g/mol
• Exact Mass: 846.39
• IUPAC Name: tert-butyl (2S,3S)-3-[[(3aR,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-dioxopyrimidin-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]2C(CNC(=O)OC(C)(C)C)OC(O[C@H]([C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@@H]4OC(C)(C)O[C@H]34)[C@H](NC(=O)OCc3ccccc3)C(=O)OC(C)(C)C)[C@@H]2O1
• InChI: InChI=1S/C41H58N4O15/c1-11-41(12-2)57-26-23(20-42-36(49)60-39(6,7)8)52-34(31(26)58-41)54-27(25(33(47)59-38(3,4)5)44-37(50)51-21-22-16-14-13-15-17-22)28-29-30(56-40(9,10)55-29)32(53-28)45-19-18-24(46)43-35(45)48/h13-19,23,25-32,34H,11-12,20-21H2,1-10H3,(H,42,49)(H,44,50)(H,43,46,48)/t23?,25-,26+,27-,28+,29+,30+,31+,32+,34?/m0/s1
• InChIKey: WSNKBMPKBGWZDO-SAVOOUESSA-N
• XLogP: 3.53
• TPSA: 222.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.93
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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,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-dioxopyrimidin-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,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-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(phenylmethoxycarbonylamino)propanoate (CID 46908375) is tert-butyl (2S,3S)-3-[[(3aR,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-dioxopyrimidin-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,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-dioxopyrimidin-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,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-dioxopyrimidin-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]2C(CNC(=O)OC(C)(C)C)OC(O[C@H]([C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@@H]4OC(C)(C)O[C@H]34)[C@H](NC(=O)OCc3ccccc3)C(=O)OC(C)(C)C)[C@@H]2O1.

What is the InChIKey of tert-butyl (2S,3S)-3-[[(3aR,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-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(phenylmethoxycarbonylamino)propanoate?

The InChIKey is WSNKBMPKBGWZDO-SAVOOUESSA-N. The full InChI is InChI=1S/C41H58N4O15/c1-11-41(12-2)57-26-23(20-42-36(49)60-39(6,7)8)52-34(31(26)58-41)54-27(25(33(47)59-38(3,4)5)44-37(50)51-21-22-16-14-13-15-17-22)28-29-30(56-40(9,10)55-29)32(53-28)45-19-18-24(46)43-35(45)48/h13-19,23,25-32,34H,11-12,20-21H2,1-10H3,(H,42,49)(H,44,50)(H,43,46,48)/t23?,25-,26+,27-,28+,29+,30+,31+,32+,34?/m0/s1.

What are the key properties of tert-butyl (2S,3S)-3-[[(3aR,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-dioxopyrimidin-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,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-dioxopyrimidin-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 846.93 g/mol, XLogP of 3.53, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3S)-3-[[(3aR,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-dioxopyrimidin-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 46908375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).