[(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]-benzylcarbamic acid

C32H39FN4O5 — CID 66972819

About [(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]-benzylcarbamic acid

[(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]-benzylcarbamic acid (PubChem CID 66972819) has the molecular formula C32H39FN4O5 and a molecular weight of 578.69 g/mol. Its IUPAC name is [(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]-benzylcarbamic acid.

Molecular Properties

• Compound Name: [(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]-benzylcarbamic acid
• PubChem CID: 66972819
• Molecular Formula: C32H39FN4O5
• Molecular Weight: 578.69 g/mol
• Exact Mass: 578.29
• IUPAC Name: [(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]-benzylcarbamic acid
• SMILES: O=C(N[C@H]1c2ccccc2C[C@@H]1F)[C@@H]1CN2CCC[C@@H]2CN1C(=O)[C@H](C1CCOCC1)N(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C32H39FN4O5/c33-26-17-23-9-4-5-11-25(23)28(26)34-30(38)27-20-35-14-6-10-24(35)19-36(27)31(39)29(22-12-15-42-16-13-22)37(32(40)41)18-21-7-2-1-3-8-21/h1-5,7-9,11,22,24,26-29H,6,10,12-20H2,(H,34,38)(H,40,41)/t24-,26+,27+,28+,29+/m1/s1
• InChIKey: JQHXJLUZKMRGDY-QDXQZTBOSA-N
• XLogP: 3.39
• TPSA: 102.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.69
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(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]-benzylcarbamic acid?

The IUPAC name of [(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]-benzylcarbamic acid (CID 66972819) is [(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]-benzylcarbamic acid.

What is the SMILES notation for [(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]-benzylcarbamic acid?

The canonical SMILES for [(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]-benzylcarbamic acid is O=C(N[C@H]1c2ccccc2C[C@@H]1F)[C@@H]1CN2CCC[C@@H]2CN1C(=O)[C@H](C1CCOCC1)N(Cc1ccccc1)C(=O)O.

What is the InChIKey of [(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]-benzylcarbamic acid?

The InChIKey is JQHXJLUZKMRGDY-QDXQZTBOSA-N. The full InChI is InChI=1S/C32H39FN4O5/c33-26-17-23-9-4-5-11-25(23)28(26)34-30(38)27-20-35-14-6-10-24(35)19-36(27)31(39)29(22-12-15-42-16-13-22)37(32(40)41)18-21-7-2-1-3-8-21/h1-5,7-9,11,22,24,26-29H,6,10,12-20H2,(H,34,38)(H,40,41)/t24-,26+,27+,28+,29+/m1/s1.

What are the key properties of [(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]-benzylcarbamic acid?

[(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]-benzylcarbamic acid has a molecular weight of 578.69 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(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]-benzylcarbamic acid is sourced from PubChem (CID 66972819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).