1-[(1S)-2-[(3S,3aS,6aS)-3-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]-3-[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea

C43H68N4O7 — CID 159336442

About 1-[(1S)-2-[(3S,3aS,6aS)-3-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]-3-[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea

1-[(1S)-2-[(3S,3aS,6aS)-3-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]-3-[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea (PubChem CID 159336442) has the molecular formula C43H68N4O7 and a molecular weight of 753.04 g/mol. Its IUPAC name is 1-[(1S)-2-[(3S,3aS,6aS)-3-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]-3-[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[(1S)-2-[(3S,3aS,6aS)-3-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]-3-[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea
• PubChem CID: 159336442
• Molecular Formula: C43H68N4O7
• Molecular Weight: 753.04 g/mol
• Exact Mass: 752.51
• IUPAC Name: 1-[(1S)-2-[(3S,3aS,6aS)-3-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]-3-[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea
• SMILES: C=CCCC(=O)C(=O)C(CCC)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)C1CCCCC1
• InChI: InChI=1S/C43H68N4O7/c1-10-12-19-31(48)38(52)28(16-11-2)22-32(49)37-29-20-21-43(8,9)30(29)25-47(37)39(53)36(27-17-14-13-15-18-27)45-40(54)44-33(41(3,4)5)26-46-34(50)23-42(6,7)24-35(46)51/h10,27-30,33,36-37H,1,11-26H2,2-9H3,(H2,44,45,54)/t28?,29-,30-,33+,36-,37-/m0/s1
• InChIKey: LFPHBSJMSBMSLE-KWNGHNCBSA-N
• XLogP: 6.57
• TPSA: 150.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.04
LogP ≤ 5	6.57
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-[(3S,3aS,6aS)-3-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]-3-[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea?

The IUPAC name of 1-[(1S)-2-[(3S,3aS,6aS)-3-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]-3-[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea (CID 159336442) is 1-[(1S)-2-[(3S,3aS,6aS)-3-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]-3-[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea.

What is the SMILES notation for 1-[(1S)-2-[(3S,3aS,6aS)-3-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]-3-[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea?

The canonical SMILES for 1-[(1S)-2-[(3S,3aS,6aS)-3-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]-3-[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea is C=CCCC(=O)C(=O)C(CCC)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)C1CCCCC1.

What is the InChIKey of 1-[(1S)-2-[(3S,3aS,6aS)-3-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]-3-[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea?

The InChIKey is LFPHBSJMSBMSLE-KWNGHNCBSA-N. The full InChI is InChI=1S/C43H68N4O7/c1-10-12-19-31(48)38(52)28(16-11-2)22-32(49)37-29-20-21-43(8,9)30(29)25-47(37)39(53)36(27-17-14-13-15-18-27)45-40(54)44-33(41(3,4)5)26-46-34(50)23-42(6,7)24-35(46)51/h10,27-30,33,36-37H,1,11-26H2,2-9H3,(H2,44,45,54)/t28?,29-,30-,33+,36-,37-/m0/s1.

What are the key properties of 1-[(1S)-2-[(3S,3aS,6aS)-3-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]-3-[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea?

1-[(1S)-2-[(3S,3aS,6aS)-3-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]-3-[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea has a molecular weight of 753.04 g/mol, XLogP of 6.57, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-2-[(3S,3aS,6aS)-3-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]-3-[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea is sourced from PubChem (CID 159336442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).