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)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]urea

C34H54F2N4O7S — CID 158982754

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)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-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)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]urea (PubChem CID 158982754) has the molecular formula C34H54F2N4O7S and a molecular weight of 700.89 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)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-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)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]urea
• PubChem CID: 158982754
• Molecular Formula: C34H54F2N4O7S
• Molecular Weight: 700.89 g/mol
• Exact Mass: 700.37
• 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)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-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](CN1CCCS1(=O)=O)C(C)(C)C)C(C)(C)C)CC(F)F
• InChI: InChI=1S/C34H54F2N4O7S/c1-8-9-14-24(41)29(43)22(18-27(35)36)17-25(42)28-23-13-10-12-21(23)19-40(28)31(44)30(34(5,6)7)38-32(45)37-26(33(2,3)4)20-39-15-11-16-48(39,46)47/h8,21-23,26-28,30H,1,9-20H2,2-7H3,(H2,37,38,45)/t21-,22-,23-,26+,28-,30+/m0/s1
• InChIKey: JPFBAAAZKRZLGL-MVDJBZAXSA-N
• XLogP: 4.11
• TPSA: 150.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.89
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-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)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]urea (CID 158982754) 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)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-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)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-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)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-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](CN1CCCS1(=O)=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)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]urea?

The InChIKey is JPFBAAAZKRZLGL-MVDJBZAXSA-N. The full InChI is InChI=1S/C34H54F2N4O7S/c1-8-9-14-24(41)29(43)22(18-27(35)36)17-25(42)28-23-13-10-12-21(23)19-40(28)31(44)30(34(5,6)7)38-32(45)37-26(33(2,3)4)20-39-15-11-16-48(39,46)47/h8,21-23,26-28,30H,1,9-20H2,2-7H3,(H2,37,38,45)/t21-,22-,23-,26+,28-,30+/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)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-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)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]urea has a molecular weight of 700.89 g/mol, XLogP of 4.11, 15 rotatable bonds, 2 hydrogen bond donors, and 7 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)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]urea is sourced from PubChem (CID 158982754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).