[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid

C33H47F2N5O7 — CID 66973010

About [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid

[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid (PubChem CID 66973010) has the molecular formula C33H47F2N5O7 and a molecular weight of 663.76 g/mol. Its IUPAC name is [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid
• PubChem CID: 66973010
• Molecular Formula: C33H47F2N5O7
• Molecular Weight: 663.76 g/mol
• Exact Mass: 663.34
• IUPAC Name: [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid
• SMILES: C[C@H](C(=O)N[C@H](C(=O)N1C[C@H]2CC(F)(F)CN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCOCC1)C(NC(=O)O)C(C)(C)C
• InChI: InChI=1S/C33H47F2N5O7/c1-19(27(32(2,3)4)38-31(44)45)28(41)37-26(20-9-12-46-13-10-20)30(43)40-16-21-15-33(34,35)18-39(21)17-24(40)29(42)36-23-11-14-47-25-8-6-5-7-22(23)25/h5-8,19-21,23-24,26-27,38H,9-18H2,1-4H3,(H,36,42)(H,37,41)(H,44,45)/t19-,21+,23+,24-,26-,27?/m0/s1
• InChIKey: RICOCVPDNAMSHG-RJLHOZKQSA-N
• XLogP: 2.78
• TPSA: 149.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.76
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid?

The IUPAC name of [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid (CID 66973010) is [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid is C[C@H](C(=O)N[C@H](C(=O)N1C[C@H]2CC(F)(F)CN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCOCC1)C(NC(=O)O)C(C)(C)C.

What is the InChIKey of [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid?

The InChIKey is RICOCVPDNAMSHG-RJLHOZKQSA-N. The full InChI is InChI=1S/C33H47F2N5O7/c1-19(27(32(2,3)4)38-31(44)45)28(41)37-26(20-9-12-46-13-10-20)30(43)40-16-21-15-33(34,35)18-39(21)17-24(40)29(42)36-23-11-14-47-25-8-6-5-7-22(23)25/h5-8,19-21,23-24,26-27,38H,9-18H2,1-4H3,(H,36,42)(H,37,41)(H,44,45)/t19-,21+,23+,24-,26-,27?/m0/s1.

What are the key properties of [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid?

[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid has a molecular weight of 663.76 g/mol, XLogP of 2.78, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid is sourced from PubChem (CID 66973010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).