[(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid

C34H49F2N5O7 — CID 66973158

About [(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid

[(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid (PubChem CID 66973158) has the molecular formula C34H49F2N5O7 and a molecular weight of 677.79 g/mol. Its IUPAC name is [(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid
• PubChem CID: 66973158
• Molecular Formula: C34H49F2N5O7
• Molecular Weight: 677.79 g/mol
• Exact Mass: 677.36
• IUPAC Name: [(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid
• SMILES: C[C@@H](C(=O)N[C@H](C(=O)N1C[C@H]2C[C@@H](O)CN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCC(F)(F)CC1)N(CC(C)(C)C)C(=O)O
• InChI: InChI=1S/C34H49F2N5O7/c1-20(41(32(46)47)19-33(2,3)4)29(43)38-28(21-9-12-34(35,36)13-10-21)31(45)40-16-22-15-23(42)17-39(22)18-26(40)30(44)37-25-11-14-48-27-8-6-5-7-24(25)27/h5-8,20-23,25-26,28,42H,9-19H2,1-4H3,(H,37,44)(H,38,43)(H,46,47)/t20-,22+,23+,25+,26-,28-/m0/s1
• InChIKey: PKFWZUPYPBTMKZ-YXKXLRLQSA-N
• XLogP: 3.00
• TPSA: 151.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.79
LogP ≤ 5	3.00
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,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid?

The IUPAC name of [(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid (CID 66973158) is [(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid.

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

The canonical SMILES for [(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid is C[C@@H](C(=O)N[C@H](C(=O)N1C[C@H]2C[C@@H](O)CN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCC(F)(F)CC1)N(CC(C)(C)C)C(=O)O.

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

The InChIKey is PKFWZUPYPBTMKZ-YXKXLRLQSA-N. The full InChI is InChI=1S/C34H49F2N5O7/c1-20(41(32(46)47)19-33(2,3)4)29(43)38-28(21-9-12-34(35,36)13-10-21)31(45)40-16-22-15-23(42)17-39(22)18-26(40)30(44)37-25-11-14-48-27-8-6-5-7-24(25)27/h5-8,20-23,25-26,28,42H,9-19H2,1-4H3,(H,37,44)(H,38,43)(H,46,47)/t20-,22+,23+,25+,26-,28-/m0/s1.

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

[(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid has a molecular weight of 677.79 g/mol, XLogP of 3.00, 8 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,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid is sourced from PubChem (CID 66973158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).