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

C41H67N5O15 — CID 102512932

About tert-butyl (2S)-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-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propanoate

tert-butyl (2S)-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-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propanoate (PubChem CID 102512932) has the molecular formula C41H67N5O15 and a molecular weight of 870.01 g/mol. Its IUPAC name is tert-butyl (2S)-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-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-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-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propanoate
• PubChem CID: 102512932
• Molecular Formula: C41H67N5O15
• Molecular Weight: 870.01 g/mol
• Exact Mass: 869.46
• IUPAC Name: tert-butyl (2S)-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-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propanoate
• SMILES: CCC1(CC)O[C@H]2[C@H](OC([C@H](NCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@@H]4OC(C)(C)O[C@@H]43)O[C@H](CNC(=O)OC(C)(C)C)[C@H]2O1
• InChI: InChI=1S/C41H67N5O15/c1-14-41(15-2)57-25-22(21-44-36(51)61-39(9,10)11)52-33(30(25)58-41)54-26(24(32(48)59-37(3,4)5)42-18-16-19-43-35(50)60-38(6,7)8)27-28-29(56-40(12,13)55-28)31(53-27)46-20-17-23(47)45-34(46)49/h17,20,22,24-31,33,42H,14-16,18-19,21H2,1-13H3,(H,43,50)(H,44,51)(H,45,47,49)/t22-,24+,25-,26?,27-,28-,29-,30-,31-,33+/m1/s1
• InChIKey: NADNEHZMJQJPPJ-UZXQPIKBSA-N
• XLogP: 3.10
• TPSA: 234.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.01
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-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-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propanoate?

The IUPAC name of tert-butyl (2S)-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-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propanoate (CID 102512932) is tert-butyl (2S)-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-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propanoate.

What is the SMILES notation for tert-butyl (2S)-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-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propanoate?

The canonical SMILES for tert-butyl (2S)-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-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propanoate is CCC1(CC)O[C@H]2[C@H](OC([C@H](NCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@@H]4OC(C)(C)O[C@@H]43)O[C@H](CNC(=O)OC(C)(C)C)[C@H]2O1.

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

The InChIKey is NADNEHZMJQJPPJ-UZXQPIKBSA-N. The full InChI is InChI=1S/C41H67N5O15/c1-14-41(15-2)57-25-22(21-44-36(51)61-39(9,10)11)52-33(30(25)58-41)54-26(24(32(48)59-37(3,4)5)42-18-16-19-43-35(50)60-38(6,7)8)27-28-29(56-40(12,13)55-28)31(53-27)46-20-17-23(47)45-34(46)49/h17,20,22,24-31,33,42H,14-16,18-19,21H2,1-13H3,(H,43,50)(H,44,51)(H,45,47,49)/t22-,24+,25-,26?,27-,28-,29-,30-,31-,33+/m1/s1.

What are the key properties of tert-butyl (2S)-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-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propanoate?

tert-butyl (2S)-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-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propanoate has a molecular weight of 870.01 g/mol, XLogP of 3.10, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-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-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propanoate is sourced from PubChem (CID 102512932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).