1-[(2S)-1-[(3S,3aS,6aS)-3-(4,5-dioxo-3-propylnon-8-enoyl)spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea

C36H60N4O7S — CID 159871238

About 1-[(2S)-1-[(3S,3aS,6aS)-3-(4,5-dioxo-3-propylnon-8-enoyl)spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea

1-[(2S)-1-[(3S,3aS,6aS)-3-(4,5-dioxo-3-propylnon-8-enoyl)spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea (PubChem CID 159871238) has the molecular formula C36H60N4O7S and a molecular weight of 692.96 g/mol. Its IUPAC name is 1-[(2S)-1-[(3S,3aS,6aS)-3-(4,5-dioxo-3-propylnon-8-enoyl)spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[(2S)-1-[(3S,3aS,6aS)-3-(4,5-dioxo-3-propylnon-8-enoyl)spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea
• PubChem CID: 159871238
• Molecular Formula: C36H60N4O7S
• Molecular Weight: 692.96 g/mol
• Exact Mass: 692.42
• IUPAC Name: 1-[(2S)-1-[(3S,3aS,6aS)-3-(4,5-dioxo-3-propylnon-8-enoyl)spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea
• SMILES: C=CCCC(=O)C(=O)C(CCC)CC(=O)[C@@H]1[C@H]2CCC3(CC3)[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C36H60N4O7S/c1-11-13-15-26(41)30(43)23(14-12-2)20-27(42)29-24-16-17-36(18-19-36)25(24)21-40(29)32(44)31(35(6,7)8)38-33(45)37-28(34(3,4)5)22-39(9)48(10,46)47/h11,23-25,28-29,31H,1,12-22H2,2-10H3,(H2,37,38,45)/t23?,24-,25-,28+,29-,31+/m0/s1
• InChIKey: NSJGQQNAYNEVBO-WRJLQROYSA-N
• XLogP: 4.50
• TPSA: 150.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.96
LogP ≤ 5	4.50
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,6aS)-3-(4,5-dioxo-3-propylnon-8-enoyl)spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea?

The IUPAC name of 1-[(2S)-1-[(3S,3aS,6aS)-3-(4,5-dioxo-3-propylnon-8-enoyl)spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea (CID 159871238) is 1-[(2S)-1-[(3S,3aS,6aS)-3-(4,5-dioxo-3-propylnon-8-enoyl)spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea.

What is the SMILES notation for 1-[(2S)-1-[(3S,3aS,6aS)-3-(4,5-dioxo-3-propylnon-8-enoyl)spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea?

The canonical SMILES for 1-[(2S)-1-[(3S,3aS,6aS)-3-(4,5-dioxo-3-propylnon-8-enoyl)spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea is C=CCCC(=O)C(=O)C(CCC)CC(=O)[C@@H]1[C@H]2CCC3(CC3)[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of 1-[(2S)-1-[(3S,3aS,6aS)-3-(4,5-dioxo-3-propylnon-8-enoyl)spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea?

The InChIKey is NSJGQQNAYNEVBO-WRJLQROYSA-N. The full InChI is InChI=1S/C36H60N4O7S/c1-11-13-15-26(41)30(43)23(14-12-2)20-27(42)29-24-16-17-36(18-19-36)25(24)21-40(29)32(44)31(35(6,7)8)38-33(45)37-28(34(3,4)5)22-39(9)48(10,46)47/h11,23-25,28-29,31H,1,12-22H2,2-10H3,(H2,37,38,45)/t23?,24-,25-,28+,29-,31+/m0/s1.

What are the key properties of 1-[(2S)-1-[(3S,3aS,6aS)-3-(4,5-dioxo-3-propylnon-8-enoyl)spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea?

1-[(2S)-1-[(3S,3aS,6aS)-3-(4,5-dioxo-3-propylnon-8-enoyl)spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea has a molecular weight of 692.96 g/mol, XLogP of 4.50, 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,6aS)-3-(4,5-dioxo-3-propylnon-8-enoyl)spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea is sourced from PubChem (CID 159871238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).