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-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]urea

C36H60F2N4O7S — CID 160518323

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-[tert-butylsulfonyl(methyl)amino]-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-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]urea (PubChem CID 160518323) has the molecular formula C36H60F2N4O7S and a molecular weight of 730.96 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-[tert-butylsulfonyl(methyl)amino]-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-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]urea
• PubChem CID: 160518323
• Molecular Formula: C36H60F2N4O7S
• Molecular Weight: 730.96 g/mol
• Exact Mass: 730.42
• 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)-1-[tert-butylsulfonyl(methyl)amino]-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](CN(C)S(=O)(=O)C(C)(C)C)C(C)(C)C)C(C)(C)C)CC(F)F
• InChI: InChI=1S/C36H60F2N4O7S/c1-12-13-17-25(43)30(45)23(19-28(37)38)18-26(44)29-24-16-14-15-22(24)20-42(29)32(46)31(35(5,6)7)40-33(47)39-27(34(2,3)4)21-41(11)50(48,49)36(8,9)10/h12,22-24,27-29,31H,1,13-21H2,2-11H3,(H2,39,40,47)/t22-,23-,24-,27+,29-,31+/m0/s1
• InChIKey: QTYFYQWVFNKJHG-WANKAWKTSA-N
• XLogP: 5.14
• TPSA: 150.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.96
LogP ≤ 5	5.14
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-[tert-butylsulfonyl(methyl)amino]-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-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]urea (CID 160518323) 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-[tert-butylsulfonyl(methyl)amino]-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-[tert-butylsulfonyl(methyl)amino]-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-[tert-butylsulfonyl(methyl)amino]-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](CN(C)S(=O)(=O)C(C)(C)C)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-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]urea?

The InChIKey is QTYFYQWVFNKJHG-WANKAWKTSA-N. The full InChI is InChI=1S/C36H60F2N4O7S/c1-12-13-17-25(43)30(45)23(19-28(37)38)18-26(44)29-24-16-14-15-22(24)20-42(29)32(46)31(35(5,6)7)40-33(47)39-27(34(2,3)4)21-41(11)50(48,49)36(8,9)10/h12,22-24,27-29,31H,1,13-21H2,2-11H3,(H2,39,40,47)/t22-,23-,24-,27+,29-,31+/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-[tert-butylsulfonyl(methyl)amino]-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-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]urea has a molecular weight of 730.96 g/mol, XLogP of 5.14, 16 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-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]urea is sourced from PubChem (CID 160518323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).