[(2S)-3-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]-tert-butylcarbamic acid

C33H48FN5O6 — CID 66973067

About [(2S)-3-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]-tert-butylcarbamic acid

[(2S)-3-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]-tert-butylcarbamic acid (PubChem CID 66973067) has the molecular formula C33H48FN5O6 and a molecular weight of 629.77 g/mol. Its IUPAC name is [(2S)-3-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]-tert-butylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-3-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]-tert-butylcarbamic acid
• PubChem CID: 66973067
• Molecular Formula: C33H48FN5O6
• Molecular Weight: 629.77 g/mol
• Exact Mass: 629.36
• IUPAC Name: [(2S)-3-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]-tert-butylcarbamic acid
• SMILES: C[C@@H](CN(C(=O)O)C(C)(C)C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@H]1c2ccccc2C[C@@H]1F)C1CCOCC1
• InChI: InChI=1S/C33H48FN5O6/c1-20(17-39(32(43)44)33(2,3)4)29(40)35-27(21-11-14-45-15-12-21)31(42)38-18-23-9-7-13-37(23)19-26(38)30(41)36-28-24-10-6-5-8-22(24)16-25(28)34/h5-6,8,10,20-21,23,25-28H,7,9,11-19H2,1-4H3,(H,35,40)(H,36,41)(H,43,44)/t20-,23+,25-,26-,27-,28-/m0/s1
• InChIKey: UDQAQCFHPPTHQF-PRQJKHIPSA-N
• XLogP: 2.74
• TPSA: 131.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.77
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]-tert-butylcarbamic acid?

The IUPAC name of [(2S)-3-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]-tert-butylcarbamic acid (CID 66973067) is [(2S)-3-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]-tert-butylcarbamic acid.

What is the SMILES notation for [(2S)-3-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]-tert-butylcarbamic acid?

The canonical SMILES for [(2S)-3-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]-tert-butylcarbamic acid is C[C@@H](CN(C(=O)O)C(C)(C)C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@H]1c2ccccc2C[C@@H]1F)C1CCOCC1.

What is the InChIKey of [(2S)-3-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]-tert-butylcarbamic acid?

The InChIKey is UDQAQCFHPPTHQF-PRQJKHIPSA-N. The full InChI is InChI=1S/C33H48FN5O6/c1-20(17-39(32(43)44)33(2,3)4)29(40)35-27(21-11-14-45-15-12-21)31(42)38-18-23-9-7-13-37(23)19-26(38)30(41)36-28-24-10-6-5-8-22(24)16-25(28)34/h5-6,8,10,20-21,23,25-28H,7,9,11-19H2,1-4H3,(H,35,40)(H,36,41)(H,43,44)/t20-,23+,25-,26-,27-,28-/m0/s1.

What are the key properties of [(2S)-3-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]-tert-butylcarbamic acid?

[(2S)-3-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]-tert-butylcarbamic acid has a molecular weight of 629.77 g/mol, XLogP of 2.74, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]-tert-butylcarbamic acid is sourced from PubChem (CID 66973067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).