benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aS)-4-acetyl-6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C32H40F2N4O6 — CID 67891455

About benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aS)-4-acetyl-6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aS)-4-acetyl-6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 67891455) has the molecular formula C32H40F2N4O6 and a molecular weight of 614.69 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aS)-4-acetyl-6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aS)-4-acetyl-6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 67891455
• Molecular Formula: C32H40F2N4O6
• Molecular Weight: 614.69 g/mol
• Exact Mass: 614.29
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aS)-4-acetyl-6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: CC(=O)N1C[C@H](Oc2ccc(F)c(F)c2)[C@@H]2[C@H]1CCN2C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OCc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C32H40F2N4O6/c1-19(36(6)31(42)43-18-21-10-8-7-9-11-21)29(40)35-28(32(3,4)5)30(41)37-15-14-25-27(37)26(17-38(25)20(2)39)44-22-12-13-23(33)24(34)16-22/h7-13,16,19,25-28H,14-15,17-18H2,1-6H3,(H,35,40)/t19-,25+,26-,27-,28+/m0/s1
• InChIKey: NPNPWBWHPPXTST-CMASOGKFSA-N
• XLogP: 3.73
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.69
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aS)-4-acetyl-6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aS)-4-acetyl-6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 67891455) is benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aS)-4-acetyl-6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aS)-4-acetyl-6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aS)-4-acetyl-6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is CC(=O)N1C[C@H](Oc2ccc(F)c(F)c2)[C@@H]2[C@H]1CCN2C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OCc1ccccc1)C(C)(C)C.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aS)-4-acetyl-6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is NPNPWBWHPPXTST-CMASOGKFSA-N. The full InChI is InChI=1S/C32H40F2N4O6/c1-19(36(6)31(42)43-18-21-10-8-7-9-11-21)29(40)35-28(32(3,4)5)30(41)37-15-14-25-27(37)26(17-38(25)20(2)39)44-22-12-13-23(33)24(34)16-22/h7-13,16,19,25-28H,14-15,17-18H2,1-6H3,(H,35,40)/t19-,25+,26-,27-,28+/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aS)-4-acetyl-6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aS)-4-acetyl-6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 614.69 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aS)-4-acetyl-6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 67891455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).