tert-butyl N-[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(4R)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C34H49F2N5O6 — CID 86650939

About tert-butyl N-[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(4R)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(4R)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 86650939) has the molecular formula C34H49F2N5O6 and a molecular weight of 661.79 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(4R)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(4R)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 86650939
• Molecular Formula: C34H49F2N5O6
• Molecular Weight: 661.79 g/mol
• Exact Mass: 661.37
• IUPAC Name: tert-butyl N-[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(4R)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: C[C@@H](C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCOc2cc(F)cc(F)c21)C1CCCCC1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C34H49F2N5O6/c1-20(39(5)33(45)47-34(2,3)4)30(42)38-29(21-10-7-6-8-11-21)32(44)41-18-23-12-9-14-40(23)19-26(41)31(43)37-25-13-15-46-27-17-22(35)16-24(36)28(25)27/h16-17,20-21,23,25-26,29H,6-15,18-19H2,1-5H3,(H,37,43)(H,38,42)/t20-,23+,25+,26-,29-/m0/s1
• InChIKey: ZEMZUUZBFCEVNH-LWBBDCBDSA-N
• XLogP: 3.90
• TPSA: 120.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.79
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(4R)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(4R)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 86650939) is tert-butyl N-[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(4R)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(4R)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(4R)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCOc2cc(F)cc(F)c21)C1CCCCC1)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(4R)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is ZEMZUUZBFCEVNH-LWBBDCBDSA-N. The full InChI is InChI=1S/C34H49F2N5O6/c1-20(39(5)33(45)47-34(2,3)4)30(42)38-29(21-10-7-6-8-11-21)32(44)41-18-23-12-9-14-40(23)19-26(41)31(43)37-25-13-15-46-27-17-22(35)16-24(36)28(25)27/h16-17,20-21,23,25-26,29H,6-15,18-19H2,1-5H3,(H,37,43)(H,38,42)/t20-,23+,25+,26-,29-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(4R)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(4R)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 661.79 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(4R)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 86650939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).