(2S)-N-tert-butylsulfonyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanamide

C₃₃H₄₀N₄O₉S₂ — CID 156625241

About (2S)-N-tert-butylsulfonyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanamide

(2S)-N-tert-butylsulfonyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanamide (PubChem CID 156625241) has the molecular formula C₃₃H₄₀N₄O₉S₂ and a molecular weight of 700.84 g/mol. Its IUPAC name is (2S)-N-tert-butylsulfonyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-tert-butylsulfonyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanamide
• PubChem CID: 156625241
• Molecular Formula: C₃₃H₄₀N₄O₉S₂
• Molecular Weight: 700.84 g/mol
• Exact Mass: 700.22
• IUPAC Name: (2S)-N-tert-butylsulfonyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanamide
• SMILES: COc1ccccc1[C@H](Cn1c(=O)n([C@@H](C)C(=O)NS(=O)(=O)C(C)(C)C)c(=O)c2c(C)c(-c3ncco3)sc21)OC1C[C@H]2CC[C@H](C1)O2
• InChI: InChI=1S/C33H40N4O9S2/c1-18-26-30(39)37(19(2)28(38)35-48(41,42)33(3,4)5)32(40)36(31(26)47-27(18)29-34-13-14-44-29)17-25(23-9-7-8-10-24(23)43-6)46-22-15-20-11-12-21(16-22)45-20/h7-10,13-14,19-22,25H,11-12,15-17H2,1-6H3,(H,35,38)/t19-,20+,21+,25-/m0/s1
• InChIKey: RBFKIAMVHRJSNJ-SMTRIPRVSA-N
• XLogP: 4.47
• TPSA: 160.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.84
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butylsulfonyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanamide?

The IUPAC name of (2S)-N-tert-butylsulfonyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanamide (CID 156625241) is (2S)-N-tert-butylsulfonyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanamide.

What is the SMILES notation for (2S)-N-tert-butylsulfonyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanamide?

The canonical SMILES for (2S)-N-tert-butylsulfonyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanamide is COc1ccccc1[C@H](Cn1c(=O)n([C@@H](C)C(=O)NS(=O)(=O)C(C)(C)C)c(=O)c2c(C)c(-c3ncco3)sc21)OC1C[C@H]2CC[C@H](C1)O2.

What is the InChIKey of (2S)-N-tert-butylsulfonyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanamide?

The InChIKey is RBFKIAMVHRJSNJ-SMTRIPRVSA-N. The full InChI is InChI=1S/C33H40N4O9S2/c1-18-26-30(39)37(19(2)28(38)35-48(41,42)33(3,4)5)32(40)36(31(26)47-27(18)29-34-13-14-44-29)17-25(23-9-7-8-10-24(23)43-6)46-22-15-20-11-12-21(16-22)45-20/h7-10,13-14,19-22,25H,11-12,15-17H2,1-6H3,(H,35,38)/t19-,20+,21+,25-/m0/s1.

What are the key properties of (2S)-N-tert-butylsulfonyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanamide?

(2S)-N-tert-butylsulfonyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanamide has a molecular weight of 700.84 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-tert-butylsulfonyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanamide is sourced from PubChem (CID 156625241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156625241 — identifiers, structure, computed properties (public domain)

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