[(1S,2S)-1-[[(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate

C31H43F2N5O5 — CID 66973030

About [(1S,2S)-1-[[(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate

[(1S,2S)-1-[[(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate (PubChem CID 66973030) has the molecular formula C31H43F2N5O5 and a molecular weight of 603.71 g/mol. Its IUPAC name is [(1S,2S)-1-[[(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate.

Molecular Properties

• Compound Name: [(1S,2S)-1-[[(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
• PubChem CID: 66973030
• Molecular Formula: C31H43F2N5O5
• Molecular Weight: 603.71 g/mol
• Exact Mass: 603.32
• IUPAC Name: [(1S,2S)-1-[[(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CC(F)(F)CN2C[C@H]1C(=O)N[C@H]1c2ccccc2C[C@@H]1OC(C)=O)C1CCCCC1
• InChI: InChI=1S/C31H43F2N5O5/c1-18(34-3)28(40)35-26(20-9-5-4-6-10-20)30(42)38-15-22-14-31(32,33)17-37(22)16-24(38)29(41)36-27-23-12-8-7-11-21(23)13-25(27)43-19(2)39/h7-8,11-12,18,20,22,24-27,34H,4-6,9-10,13-17H2,1-3H3,(H,35,40)(H,36,41)/t18-,22+,24-,25-,26-,27-/m0/s1
• InChIKey: MUSSREDAPJLKPY-MQEGMERJSA-N
• XLogP: 1.93
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.71
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-[[(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?

The IUPAC name of [(1S,2S)-1-[[(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate (CID 66973030) is [(1S,2S)-1-[[(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate.

What is the SMILES notation for [(1S,2S)-1-[[(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?

The canonical SMILES for [(1S,2S)-1-[[(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CC(F)(F)CN2C[C@H]1C(=O)N[C@H]1c2ccccc2C[C@@H]1OC(C)=O)C1CCCCC1.

What is the InChIKey of [(1S,2S)-1-[[(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?

The InChIKey is MUSSREDAPJLKPY-MQEGMERJSA-N. The full InChI is InChI=1S/C31H43F2N5O5/c1-18(34-3)28(40)35-26(20-9-5-4-6-10-20)30(42)38-15-22-14-31(32,33)17-37(22)16-24(38)29(41)36-27-23-12-8-7-11-21(23)13-25(27)43-19(2)39/h7-8,11-12,18,20,22,24-27,34H,4-6,9-10,13-17H2,1-3H3,(H,35,40)(H,36,41)/t18-,22+,24-,25-,26-,27-/m0/s1.

What are the key properties of [(1S,2S)-1-[[(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?

[(1S,2S)-1-[[(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate has a molecular weight of 603.71 g/mol, XLogP of 1.93, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-1-[[(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate is sourced from PubChem (CID 66973030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).