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

C30H38F2N4O5 — CID 67892116

About benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[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)-6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 67892116) has the molecular formula C30H38F2N4O5 and a molecular weight of 572.65 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[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)-6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 67892116
• Molecular Formula: C30H38F2N4O5
• Molecular Weight: 572.65 g/mol
• Exact Mass: 572.28
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: C[C@@H](C(=O)N[C@H](C(=O)N1CC[C@H]2NC[C@H](Oc3ccc(F)c(F)c3)[C@H]21)C(C)(C)C)N(C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C30H38F2N4O5/c1-18(35(5)29(39)40-17-19-9-7-6-8-10-19)27(37)34-26(30(2,3)4)28(38)36-14-13-23-25(36)24(16-33-23)41-20-11-12-21(31)22(32)15-20/h6-12,15,18,23-26,33H,13-14,16-17H2,1-5H3,(H,34,37)/t18-,23+,24-,25-,26+/m0/s1
• InChIKey: QKQASLJUPBAEDS-DXHIOLLYSA-N
• XLogP: 3.47
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.65
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[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)-6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 67892116) is benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[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)-6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[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)-6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)N[C@H](C(=O)N1CC[C@H]2NC[C@H](Oc3ccc(F)c(F)c3)[C@H]21)C(C)(C)C)N(C)C(=O)OCc1ccccc1.

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

The InChIKey is QKQASLJUPBAEDS-DXHIOLLYSA-N. The full InChI is InChI=1S/C30H38F2N4O5/c1-18(35(5)29(39)40-17-19-9-7-6-8-10-19)27(37)34-26(30(2,3)4)28(38)36-14-13-23-25(36)24(16-33-23)41-20-11-12-21(31)22(32)15-20/h6-12,15,18,23-26,33H,13-14,16-17H2,1-5H3,(H,34,37)/t18-,23+,24-,25-,26+/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[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)-6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[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 572.65 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 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)-6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[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 67892116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).