1-[(2S)-1-[(3S,3aS,6aR)-3-[(3S)-3-(2,2-difluoroethyl)-4,5-dioxonon-8-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]urea

C36H56F2N4O6 — CID 158618573

About 1-[(2S)-1-[(3S,3aS,6aR)-3-[(3S)-3-(2,2-difluoroethyl)-4,5-dioxonon-8-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]urea

1-[(2S)-1-[(3S,3aS,6aR)-3-[(3S)-3-(2,2-difluoroethyl)-4,5-dioxonon-8-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]urea (PubChem CID 158618573) has the molecular formula C36H56F2N4O6 and a molecular weight of 678.86 g/mol. Its IUPAC name is 1-[(2S)-1-[(3S,3aS,6aR)-3-[(3S)-3-(2,2-difluoroethyl)-4,5-dioxonon-8-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[(2S)-1-[(3S,3aS,6aR)-3-[(3S)-3-(2,2-difluoroethyl)-4,5-dioxonon-8-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]urea
• PubChem CID: 158618573
• Molecular Formula: C36H56F2N4O6
• Molecular Weight: 678.86 g/mol
• Exact Mass: 678.42
• IUPAC Name: 1-[(2S)-1-[(3S,3aS,6aR)-3-[(3S)-3-(2,2-difluoroethyl)-4,5-dioxonon-8-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]urea
• SMILES: C=CCCC(=O)C(=O)[C@@H](CC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCCC1=O)C(C)(C)C)C(C)(C)C)CC(F)F
• InChI: InChI=1S/C36H56F2N4O6/c1-8-9-15-25(43)31(46)23(19-28(37)38)18-26(44)30-24-14-12-13-22(24)20-42(30)33(47)32(36(5,6)7)40-34(48)39-27(35(2,3)4)21-41-17-11-10-16-29(41)45/h8,22-24,27-28,30,32H,1,9-21H2,2-7H3,(H2,39,40,48)/t22-,23-,24-,27+,30-,32+/m0/s1
• InChIKey: HXRYBLGHTMJDRR-PAZBMAHNSA-N
• XLogP: 5.09
• TPSA: 132.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.86
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[(3S,3aS,6aR)-3-[(3S)-3-(2,2-difluoroethyl)-4,5-dioxonon-8-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]urea?

The IUPAC name of 1-[(2S)-1-[(3S,3aS,6aR)-3-[(3S)-3-(2,2-difluoroethyl)-4,5-dioxonon-8-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]urea (CID 158618573) is 1-[(2S)-1-[(3S,3aS,6aR)-3-[(3S)-3-(2,2-difluoroethyl)-4,5-dioxonon-8-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]urea.

What is the SMILES notation for 1-[(2S)-1-[(3S,3aS,6aR)-3-[(3S)-3-(2,2-difluoroethyl)-4,5-dioxonon-8-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]urea?

The canonical SMILES for 1-[(2S)-1-[(3S,3aS,6aR)-3-[(3S)-3-(2,2-difluoroethyl)-4,5-dioxonon-8-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]urea is C=CCCC(=O)C(=O)[C@@H](CC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCCC1=O)C(C)(C)C)C(C)(C)C)CC(F)F.

What is the InChIKey of 1-[(2S)-1-[(3S,3aS,6aR)-3-[(3S)-3-(2,2-difluoroethyl)-4,5-dioxonon-8-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]urea?

The InChIKey is HXRYBLGHTMJDRR-PAZBMAHNSA-N. The full InChI is InChI=1S/C36H56F2N4O6/c1-8-9-15-25(43)31(46)23(19-28(37)38)18-26(44)30-24-14-12-13-22(24)20-42(30)33(47)32(36(5,6)7)40-34(48)39-27(35(2,3)4)21-41-17-11-10-16-29(41)45/h8,22-24,27-28,30,32H,1,9-21H2,2-7H3,(H2,39,40,48)/t22-,23-,24-,27+,30-,32+/m0/s1.

What are the key properties of 1-[(2S)-1-[(3S,3aS,6aR)-3-[(3S)-3-(2,2-difluoroethyl)-4,5-dioxonon-8-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]urea?

1-[(2S)-1-[(3S,3aS,6aR)-3-[(3S)-3-(2,2-difluoroethyl)-4,5-dioxonon-8-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]urea has a molecular weight of 678.86 g/mol, XLogP of 5.09, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-[(3S,3aS,6aR)-3-[(3S)-3-(2,2-difluoroethyl)-4,5-dioxonon-8-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]urea is sourced from PubChem (CID 158618573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).