tert-butyl (2S,3S)-2-[[(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-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]-3-hydroxypent-4-enoate

C47H67N5O17 — CID 24773913

About tert-butyl (2S,3S)-2-[[(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-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]-3-hydroxypent-4-enoate

tert-butyl (2S,3S)-2-[[(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-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]-3-hydroxypent-4-enoate (PubChem CID 24773913) has the molecular formula C47H67N5O17 and a molecular weight of 974.07 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-[[(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-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]-3-hydroxypent-4-enoate.

Molecular Properties

• Compound Name: tert-butyl (2S,3S)-2-[[(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-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]-3-hydroxypent-4-enoate
• PubChem CID: 24773913
• Molecular Formula: C47H67N5O17
• Molecular Weight: 974.07 g/mol
• Exact Mass: 973.45
• IUPAC Name: tert-butyl (2S,3S)-2-[[(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-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]-3-hydroxypent-4-enoate
• SMILES: C=C[C@H](O)[C@@H](C(=O)OC(C)(C)C)N(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H](O[C@@H]1O[C@H](CNC(=O)OC(C)(C)C)[C@H]2OC(CC)(CC)O[C@@H]12)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]2OC(C)(C)O[C@H]12
• InChI: InChI=1S/C47H67N5O17/c1-13-26(53)30(39(56)68-44(4,5)6)51(12)37(55)29(50-43(59)60-24-25-19-17-16-18-20-25)32(33-34-35(65-46(10,11)64-34)38(62-33)52-22-21-28(54)49-41(52)57)63-40-36-31(66-47(14-2,15-3)67-36)27(61-40)23-48-42(58)69-45(7,8)9/h13,16-22,26-27,29-36,38,40,53H,1,14-15,23-24H2,2-12H3,(H,48,58)(H,50,59)(H,49,54,57)/t26-,27+,29-,30-,31+,32-,33+,34+,35+,36+,38+,40-/m0/s1
• InChIKey: ZCQJOWIWEKOPKE-KKIGDWLESA-N
• XLogP: 2.90
• TPSA: 262.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.07
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-[[(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-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]-3-hydroxypent-4-enoate?

The IUPAC name of tert-butyl (2S,3S)-2-[[(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-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]-3-hydroxypent-4-enoate (CID 24773913) is tert-butyl (2S,3S)-2-[[(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-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]-3-hydroxypent-4-enoate.

What is the SMILES notation for tert-butyl (2S,3S)-2-[[(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-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]-3-hydroxypent-4-enoate?

The canonical SMILES for tert-butyl (2S,3S)-2-[[(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-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]-3-hydroxypent-4-enoate is C=C[C@H](O)[C@@H](C(=O)OC(C)(C)C)N(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H](O[C@@H]1O[C@H](CNC(=O)OC(C)(C)C)[C@H]2OC(CC)(CC)O[C@@H]12)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]2OC(C)(C)O[C@H]12.

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

The InChIKey is ZCQJOWIWEKOPKE-KKIGDWLESA-N. The full InChI is InChI=1S/C47H67N5O17/c1-13-26(53)30(39(56)68-44(4,5)6)51(12)37(55)29(50-43(59)60-24-25-19-17-16-18-20-25)32(33-34-35(65-46(10,11)64-34)38(62-33)52-22-21-28(54)49-41(52)57)63-40-36-31(66-47(14-2,15-3)67-36)27(61-40)23-48-42(58)69-45(7,8)9/h13,16-22,26-27,29-36,38,40,53H,1,14-15,23-24H2,2-12H3,(H,48,58)(H,50,59)(H,49,54,57)/t26-,27+,29-,30-,31+,32-,33+,34+,35+,36+,38+,40-/m0/s1.

What are the key properties of tert-butyl (2S,3S)-2-[[(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-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]-3-hydroxypent-4-enoate?

tert-butyl (2S,3S)-2-[[(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-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]-3-hydroxypent-4-enoate has a molecular weight of 974.07 g/mol, XLogP of 2.90, 17 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3S)-2-[[(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-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]-3-hydroxypent-4-enoate is sourced from PubChem (CID 24773913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).