1-[(2S)-1-[(3S,3aS,6aS)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea

C41H66N4O7 — CID 146867477

About 1-[(2S)-1-[(3S,3aS,6aS)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea

1-[(2S)-1-[(3S,3aS,6aS)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea (PubChem CID 146867477) has the molecular formula C41H66N4O7 and a molecular weight of 727.00 g/mol. Its IUPAC name is 1-[(2S)-1-[(3S,3aS,6aS)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[(2S)-1-[(3S,3aS,6aS)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea
• PubChem CID: 146867477
• Molecular Formula: C41H66N4O7
• Molecular Weight: 727.00 g/mol
• Exact Mass: 726.49
• IUPAC Name: 1-[(2S)-1-[(3S,3aS,6aS)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea
• SMILES: CCCC(CC(=O)[C@@H]1[C@H]2CCC(C)(C)[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C(C)(C)C)C(=O)C(=O)CC1CC1
• InChI: InChI=1S/C41H66N4O7/c1-12-13-25(34(50)29(47)18-24-14-15-24)19-28(46)33-26-16-17-41(10,11)27(26)22-45(33)36(51)35(39(5,6)7)43-37(52)42-30(38(2,3)4)23-44-31(48)20-40(8,9)21-32(44)49/h24-27,30,33,35H,12-23H2,1-11H3,(H2,42,43,52)/t25?,26-,27-,30+,33-,35+/m0/s1
• InChIKey: SMNLDSKOVBBJLY-IXQUGQNOSA-N
• XLogP: 5.87
• TPSA: 150.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.00
LogP ≤ 5	5.87
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[(3S,3aS,6aS)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea?

The IUPAC name of 1-[(2S)-1-[(3S,3aS,6aS)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea (CID 146867477) is 1-[(2S)-1-[(3S,3aS,6aS)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea.

What is the SMILES notation for 1-[(2S)-1-[(3S,3aS,6aS)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea?

The canonical SMILES for 1-[(2S)-1-[(3S,3aS,6aS)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea is CCCC(CC(=O)[C@@H]1[C@H]2CCC(C)(C)[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C(C)(C)C)C(=O)C(=O)CC1CC1.

What is the InChIKey of 1-[(2S)-1-[(3S,3aS,6aS)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea?

The InChIKey is SMNLDSKOVBBJLY-IXQUGQNOSA-N. The full InChI is InChI=1S/C41H66N4O7/c1-12-13-25(34(50)29(47)18-24-14-15-24)19-28(46)33-26-16-17-41(10,11)27(26)22-45(33)36(51)35(39(5,6)7)43-37(52)42-30(38(2,3)4)23-44-31(48)20-40(8,9)21-32(44)49/h24-27,30,33,35H,12-23H2,1-11H3,(H2,42,43,52)/t25?,26-,27-,30+,33-,35+/m0/s1.

What are the key properties of 1-[(2S)-1-[(3S,3aS,6aS)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea?

1-[(2S)-1-[(3S,3aS,6aS)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea has a molecular weight of 727.00 g/mol, XLogP of 5.87, 14 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-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea is sourced from PubChem (CID 146867477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).