[(2S)-1-[[(1S)-2-[(3S,7R,8aR)-7-ethoxy-3-[(2,2,2-trifluoro-1-phenylethyl)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]-(2,2-dimethylpropyl)carbamic acid

C35H52F3N5O6 — CID 66973434

About [(2S)-1-[[(1S)-2-[(3S,7R,8aR)-7-ethoxy-3-[(2,2,2-trifluoro-1-phenylethyl)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]-(2,2-dimethylpropyl)carbamic acid

[(2S)-1-[[(1S)-2-[(3S,7R,8aR)-7-ethoxy-3-[(2,2,2-trifluoro-1-phenylethyl)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]-(2,2-dimethylpropyl)carbamic acid (PubChem CID 66973434) has the molecular formula C35H52F3N5O6 and a molecular weight of 695.82 g/mol. Its IUPAC name is [(2S)-1-[[(1S)-2-[(3S,7R,8aR)-7-ethoxy-3-[(2,2,2-trifluoro-1-phenylethyl)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]-(2,2-dimethylpropyl)carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(1S)-2-[(3S,7R,8aR)-7-ethoxy-3-[(2,2,2-trifluoro-1-phenylethyl)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]-(2,2-dimethylpropyl)carbamic acid
• PubChem CID: 66973434
• Molecular Formula: C35H52F3N5O6
• Molecular Weight: 695.82 g/mol
• Exact Mass: 695.39
• IUPAC Name: [(2S)-1-[[(1S)-2-[(3S,7R,8aR)-7-ethoxy-3-[(2,2,2-trifluoro-1-phenylethyl)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]-(2,2-dimethylpropyl)carbamic acid
• SMILES: CCO[C@@H]1C[C@@H]2CN(C(=O)[C@@H](NC(=O)[C@H](C)N(CC(C)(C)C)C(=O)O)C3CCCCC3)[C@H](C(=O)NC(c3ccccc3)C(F)(F)F)CN2C1
• InChI: InChI=1S/C35H52F3N5O6/c1-6-49-26-17-25-18-42(27(20-41(25)19-26)31(45)40-29(35(36,37)38)24-15-11-8-12-16-24)32(46)28(23-13-9-7-10-14-23)39-30(44)22(2)43(33(47)48)21-34(3,4)5/h8,11-12,15-16,22-23,25-29H,6-7,9-10,13-14,17-21H2,1-5H3,(H,39,44)(H,40,45)(H,47,48)/t22-,25+,26+,27-,28-,29?/m0/s1
• InChIKey: OKFORCABOGDIFX-YOHFNFKQSA-N
• XLogP: 4.58
• TPSA: 131.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.82
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S)-2-[(3S,7R,8aR)-7-ethoxy-3-[(2,2,2-trifluoro-1-phenylethyl)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]-(2,2-dimethylpropyl)carbamic acid?

The IUPAC name of [(2S)-1-[[(1S)-2-[(3S,7R,8aR)-7-ethoxy-3-[(2,2,2-trifluoro-1-phenylethyl)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]-(2,2-dimethylpropyl)carbamic acid (CID 66973434) is [(2S)-1-[[(1S)-2-[(3S,7R,8aR)-7-ethoxy-3-[(2,2,2-trifluoro-1-phenylethyl)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]-(2,2-dimethylpropyl)carbamic acid.

What is the SMILES notation for [(2S)-1-[[(1S)-2-[(3S,7R,8aR)-7-ethoxy-3-[(2,2,2-trifluoro-1-phenylethyl)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]-(2,2-dimethylpropyl)carbamic acid?

The canonical SMILES for [(2S)-1-[[(1S)-2-[(3S,7R,8aR)-7-ethoxy-3-[(2,2,2-trifluoro-1-phenylethyl)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]-(2,2-dimethylpropyl)carbamic acid is CCO[C@@H]1C[C@@H]2CN(C(=O)[C@@H](NC(=O)[C@H](C)N(CC(C)(C)C)C(=O)O)C3CCCCC3)[C@H](C(=O)NC(c3ccccc3)C(F)(F)F)CN2C1.

What is the InChIKey of [(2S)-1-[[(1S)-2-[(3S,7R,8aR)-7-ethoxy-3-[(2,2,2-trifluoro-1-phenylethyl)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]-(2,2-dimethylpropyl)carbamic acid?

The InChIKey is OKFORCABOGDIFX-YOHFNFKQSA-N. The full InChI is InChI=1S/C35H52F3N5O6/c1-6-49-26-17-25-18-42(27(20-41(25)19-26)31(45)40-29(35(36,37)38)24-15-11-8-12-16-24)32(46)28(23-13-9-7-10-14-23)39-30(44)22(2)43(33(47)48)21-34(3,4)5/h8,11-12,15-16,22-23,25-29H,6-7,9-10,13-14,17-21H2,1-5H3,(H,39,44)(H,40,45)(H,47,48)/t22-,25+,26+,27-,28-,29?/m0/s1.

What are the key properties of [(2S)-1-[[(1S)-2-[(3S,7R,8aR)-7-ethoxy-3-[(2,2,2-trifluoro-1-phenylethyl)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]-(2,2-dimethylpropyl)carbamic acid?

[(2S)-1-[[(1S)-2-[(3S,7R,8aR)-7-ethoxy-3-[(2,2,2-trifluoro-1-phenylethyl)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]-(2,2-dimethylpropyl)carbamic acid has a molecular weight of 695.82 g/mol, XLogP of 4.58, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(1S)-2-[(3S,7R,8aR)-7-ethoxy-3-[(2,2,2-trifluoro-1-phenylethyl)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]-(2,2-dimethylpropyl)carbamic acid is sourced from PubChem (CID 66973434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).