2-cyclohexyl-N-[(2S)-1-[(5S,8S)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide

C40H59N3O7 — CID 123812203

About 2-cyclohexyl-N-[(2S)-1-[(5S,8S)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide

2-cyclohexyl-N-[(2S)-1-[(5S,8S)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (PubChem CID 123812203) has the molecular formula C40H59N3O7 and a molecular weight of 693.93 g/mol. Its IUPAC name is 2-cyclohexyl-N-[(2S)-1-[(5S,8S)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-cyclohexyl-N-[(2S)-1-[(5S,8S)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
• PubChem CID: 123812203
• Molecular Formula: C40H59N3O7
• Molecular Weight: 693.93 g/mol
• Exact Mass: 693.44
• IUPAC Name: 2-cyclohexyl-N-[(2S)-1-[(5S,8S)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
• SMILES: CCCC(CC(=O)[C@@H]1C[C@]2(CC(c3cc(C)c(OCC)c(C)c3)=NO2)CN1C(=O)[C@@H](NC(=O)CC1CCCCC1)C(C)(C)C)C(=O)C(=O)CC
• InChI: InChI=1S/C40H59N3O7/c1-9-15-28(35(47)32(44)10-2)21-33(45)31-23-40(22-30(42-50-40)29-18-25(4)36(49-11-3)26(5)19-29)24-43(31)38(48)37(39(6,7)8)41-34(46)20-27-16-13-12-14-17-27/h18-19,27-28,31,37H,9-17,20-24H2,1-8H3,(H,41,46)/t28?,31-,37+,40+/m0/s1
• InChIKey: GIDYSPQALLHMLW-USQCYNDKSA-N
• XLogP: 6.59
• TPSA: 131.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.93
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[(2S)-1-[(5S,8S)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

The IUPAC name of 2-cyclohexyl-N-[(2S)-1-[(5S,8S)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (CID 123812203) is 2-cyclohexyl-N-[(2S)-1-[(5S,8S)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.

What is the SMILES notation for 2-cyclohexyl-N-[(2S)-1-[(5S,8S)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

The canonical SMILES for 2-cyclohexyl-N-[(2S)-1-[(5S,8S)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is CCCC(CC(=O)[C@@H]1C[C@]2(CC(c3cc(C)c(OCC)c(C)c3)=NO2)CN1C(=O)[C@@H](NC(=O)CC1CCCCC1)C(C)(C)C)C(=O)C(=O)CC.

What is the InChIKey of 2-cyclohexyl-N-[(2S)-1-[(5S,8S)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

The InChIKey is GIDYSPQALLHMLW-USQCYNDKSA-N. The full InChI is InChI=1S/C40H59N3O7/c1-9-15-28(35(47)32(44)10-2)21-33(45)31-23-40(22-30(42-50-40)29-18-25(4)36(49-11-3)26(5)19-29)24-43(31)38(48)37(39(6,7)8)41-34(46)20-27-16-13-12-14-17-27/h18-19,27-28,31,37H,9-17,20-24H2,1-8H3,(H,41,46)/t28?,31-,37+,40+/m0/s1.

What are the key properties of 2-cyclohexyl-N-[(2S)-1-[(5S,8S)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

2-cyclohexyl-N-[(2S)-1-[(5S,8S)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide has a molecular weight of 693.93 g/mol, XLogP of 6.59, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-N-[(2S)-1-[(5S,8S)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-3-(4-ethoxy-3,5-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 123812203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).