N-[(2S)-1-[(5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]-2-cyclohexylacetamide

C37H52ClN3O9 — CID 123229862

About N-[(2S)-1-[(5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]-2-cyclohexylacetamide

N-[(2S)-1-[(5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]-2-cyclohexylacetamide (PubChem CID 123229862) has the molecular formula C37H52ClN3O9 and a molecular weight of 718.29 g/mol. Its IUPAC name is N-[(2S)-1-[(5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]-2-cyclohexylacetamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]-2-cyclohexylacetamide
• PubChem CID: 123229862
• Molecular Formula: C37H52ClN3O9
• Molecular Weight: 718.29 g/mol
• Exact Mass: 717.34
• IUPAC Name: N-[(2S)-1-[(5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]-2-cyclohexylacetamide
• SMILES: CCCC(CC(=O)[C@@H]1C[C@]2(CC(c3cc(Cl)c(OC)cc3OC)=NO2)CN1C(=O)[C@@H](NC(=O)CC1CCCCC1)C(C)(C)O)C(=O)C(=O)CC
• InChI: InChI=1S/C37H52ClN3O9/c1-7-12-23(33(45)28(42)8-2)16-29(43)27-20-37(19-26(40-50-37)24-17-25(38)31(49-6)18-30(24)48-5)21-41(27)35(46)34(36(3,4)47)39-32(44)15-22-13-10-9-11-14-22/h17-18,22-23,27,34,47H,7-16,19-21H2,1-6H3,(H,39,44)/t23?,27-,34+,37+/m0/s1
• InChIKey: VAZOFNOTIYQVJA-VMRQFJTDSA-N
• XLogP: 4.97
• TPSA: 160.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	718.29
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 N-[(2S)-1-[(5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]-2-cyclohexylacetamide?

The IUPAC name of N-[(2S)-1-[(5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]-2-cyclohexylacetamide (CID 123229862) is N-[(2S)-1-[(5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]-2-cyclohexylacetamide.

What is the SMILES notation for N-[(2S)-1-[(5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]-2-cyclohexylacetamide?

The canonical SMILES for N-[(2S)-1-[(5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]-2-cyclohexylacetamide is CCCC(CC(=O)[C@@H]1C[C@]2(CC(c3cc(Cl)c(OC)cc3OC)=NO2)CN1C(=O)[C@@H](NC(=O)CC1CCCCC1)C(C)(C)O)C(=O)C(=O)CC.

What is the InChIKey of N-[(2S)-1-[(5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]-2-cyclohexylacetamide?

The InChIKey is VAZOFNOTIYQVJA-VMRQFJTDSA-N. The full InChI is InChI=1S/C37H52ClN3O9/c1-7-12-23(33(45)28(42)8-2)16-29(43)27-20-37(19-26(40-50-37)24-17-25(38)31(49-6)18-30(24)48-5)21-41(27)35(46)34(36(3,4)47)39-32(44)15-22-13-10-9-11-14-22/h17-18,22-23,27,34,47H,7-16,19-21H2,1-6H3,(H,39,44)/t23?,27-,34+,37+/m0/s1.

What are the key properties of N-[(2S)-1-[(5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]-2-cyclohexylacetamide?

N-[(2S)-1-[(5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]-2-cyclohexylacetamide has a molecular weight of 718.29 g/mol, XLogP of 4.97, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-8-[(3R)-4,5-dioxo-3-propylheptanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]-2-cyclohexylacetamide is sourced from PubChem (CID 123229862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).