[(2S)-1-[[(1S)-2-[(3S,7R,8aS)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid

C36H53F2N5O7 — CID 66972779

About [(2S)-1-[[(1S)-2-[(3S,7R,8aS)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid

[(2S)-1-[[(1S)-2-[(3S,7R,8aS)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid (PubChem CID 66972779) has the molecular formula C36H53F2N5O7 and a molecular weight of 705.84 g/mol. Its IUPAC name is [(2S)-1-[[(1S)-2-[(3S,7R,8aS)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(1S)-2-[(3S,7R,8aS)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid
• PubChem CID: 66972779
• Molecular Formula: C36H53F2N5O7
• Molecular Weight: 705.84 g/mol
• Exact Mass: 705.39
• IUPAC Name: [(2S)-1-[[(1S)-2-[(3S,7R,8aS)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid
• SMILES: CCO[C@@H]1C[C@H]2CN(C(=O)[C@@H](NC(=O)[C@@H](C)C(NC(=O)O)C(C)(C)C)C3CCC(F)(F)CC3)[C@H](C(=O)N[C@@H]3CCOc4ccccc43)CN2C1
• InChI: InChI=1S/C36H53F2N5O7/c1-6-49-24-17-23-18-43(27(20-42(23)19-24)32(45)39-26-13-16-50-28-10-8-7-9-25(26)28)33(46)29(22-11-14-36(37,38)15-12-22)40-31(44)21(2)30(35(3,4)5)41-34(47)48/h7-10,21-24,26-27,29-30,41H,6,11-20H2,1-5H3,(H,39,45)(H,40,44)(H,47,48)/t21-,23-,24+,26+,27-,29-,30?/m0/s1
• InChIKey: BFZKCHRVERIPTA-DKPCVOHSSA-N
• XLogP: 3.95
• TPSA: 149.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.84
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S)-2-[(3S,7R,8aS)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid?

The IUPAC name of [(2S)-1-[[(1S)-2-[(3S,7R,8aS)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid (CID 66972779) is [(2S)-1-[[(1S)-2-[(3S,7R,8aS)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[[(1S)-2-[(3S,7R,8aS)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[[(1S)-2-[(3S,7R,8aS)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid is CCO[C@@H]1C[C@H]2CN(C(=O)[C@@H](NC(=O)[C@@H](C)C(NC(=O)O)C(C)(C)C)C3CCC(F)(F)CC3)[C@H](C(=O)N[C@@H]3CCOc4ccccc43)CN2C1.

What is the InChIKey of [(2S)-1-[[(1S)-2-[(3S,7R,8aS)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid?

The InChIKey is BFZKCHRVERIPTA-DKPCVOHSSA-N. The full InChI is InChI=1S/C36H53F2N5O7/c1-6-49-24-17-23-18-43(27(20-42(23)19-24)32(45)39-26-13-16-50-28-10-8-7-9-25(26)28)33(46)29(22-11-14-36(37,38)15-12-22)40-31(44)21(2)30(35(3,4)5)41-34(47)48/h7-10,21-24,26-27,29-30,41H,6,11-20H2,1-5H3,(H,39,45)(H,40,44)(H,47,48)/t21-,23-,24+,26+,27-,29-,30?/m0/s1.

What are the key properties of [(2S)-1-[[(1S)-2-[(3S,7R,8aS)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid?

[(2S)-1-[[(1S)-2-[(3S,7R,8aS)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid has a molecular weight of 705.84 g/mol, XLogP of 3.95, 10 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,7R,8aS)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid is sourced from PubChem (CID 66972779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).