2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]propanoic acid

C32H40F2N6O7S — CID 122657893

About 2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]propanoic acid

2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]propanoic acid (PubChem CID 122657893) has the molecular formula C32H40F2N6O7S and a molecular weight of 690.77 g/mol. Its IUPAC name is 2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]propanoic acid
• PubChem CID: 122657893
• Molecular Formula: C32H40F2N6O7S
• Molecular Weight: 690.77 g/mol
• Exact Mass: 690.26
• IUPAC Name: 2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]propanoic acid
• SMILES: CCCSc1nc(N(C(=O)OC(C)(C)C)[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OC(C)C(=O)O)[C@H]4OC(C)(C)O[C@H]43)c2n1
• InChI: InChI=1S/C32H40F2N6O7S/c1-8-11-48-29-35-26(39(30(43)47-31(3,4)5)20-13-17(20)16-9-10-18(33)19(34)12-16)23-27(36-29)40(38-37-23)21-14-22(44-15(2)28(41)42)25-24(21)45-32(6,7)46-25/h9-10,12,15,17,20-22,24-25H,8,11,13-14H2,1-7H3,(H,41,42)/t15?,17-,20+,21+,22-,24-,25+/m0/s1
• InChIKey: MQKXLDLWPINXIX-PXSLYKJQSA-N
• XLogP: 5.62
• TPSA: 151.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	690.77
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]propanoic acid?

The IUPAC name of 2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]propanoic acid (CID 122657893) is 2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]propanoic acid.

What is the SMILES notation for 2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]propanoic acid?

The canonical SMILES for 2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]propanoic acid is CCCSc1nc(N(C(=O)OC(C)(C)C)[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OC(C)C(=O)O)[C@H]4OC(C)(C)O[C@H]43)c2n1.

What is the InChIKey of 2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]propanoic acid?

The InChIKey is MQKXLDLWPINXIX-PXSLYKJQSA-N. The full InChI is InChI=1S/C32H40F2N6O7S/c1-8-11-48-29-35-26(39(30(43)47-31(3,4)5)20-13-17(20)16-9-10-18(33)19(34)12-16)23-27(36-29)40(38-37-23)21-14-22(44-15(2)28(41)42)25-24(21)45-32(6,7)46-25/h9-10,12,15,17,20-22,24-25H,8,11,13-14H2,1-7H3,(H,41,42)/t15?,17-,20+,21+,22-,24-,25+/m0/s1.

What are the key properties of 2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]propanoic acid?

2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]propanoic acid has a molecular weight of 690.77 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]propanoic acid is sourced from PubChem (CID 122657893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).