(3R)-1-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-6-(2,5-dimethoxyphenyl)-3-propylhexane-1,4,5-trione

C44H57ClN2O8 — CID 58331954

About (3R)-1-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-6-(2,5-dimethoxyphenyl)-3-propylhexane-1,4,5-trione

(3R)-1-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-6-(2,5-dimethoxyphenyl)-3-propylhexane-1,4,5-trione (PubChem CID 58331954) has the molecular formula C44H57ClN2O8 and a molecular weight of 777.40 g/mol. Its IUPAC name is (3R)-1-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-6-(2,5-dimethoxyphenyl)-3-propylhexane-1,4,5-trione.

Molecular Properties

• Compound Name: (3R)-1-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-6-(2,5-dimethoxyphenyl)-3-propylhexane-1,4,5-trione
• PubChem CID: 58331954
• Molecular Formula: C44H57ClN2O8
• Molecular Weight: 777.40 g/mol
• Exact Mass: 776.38
• IUPAC Name: (3R)-1-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-6-(2,5-dimethoxyphenyl)-3-propylhexane-1,4,5-trione
• SMILES: CCCC(CC(=O)[C@@H]1C[C@]2(CC(c3cccc(Cl)c3)=NO2)CN1C(=O)[C@@H](CC(=O)CC1CCCCC1)C(C)(C)C)C(=O)C(=O)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C44H57ClN2O8/c1-7-12-30(41(51)39(50)23-31-21-34(53-5)17-18-40(31)54-6)22-38(49)37-26-44(25-36(46-55-44)29-15-11-16-32(45)20-29)27-47(37)42(52)35(43(2,3)4)24-33(48)19-28-13-9-8-10-14-28/h11,15-18,20-21,28,30,35,37H,7-10,12-14,19,22-27H2,1-6H3/t30?,35-,37+,44-/m1/s1
• InChIKey: NFTJVVWPERWDGB-BRWVKPBJSA-N
• XLogP: 8.17
• TPSA: 128.64 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.40
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 (3R)-1-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-6-(2,5-dimethoxyphenyl)-3-propylhexane-1,4,5-trione?

The IUPAC name of (3R)-1-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-6-(2,5-dimethoxyphenyl)-3-propylhexane-1,4,5-trione (CID 58331954) is (3R)-1-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-6-(2,5-dimethoxyphenyl)-3-propylhexane-1,4,5-trione.

What is the SMILES notation for (3R)-1-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-6-(2,5-dimethoxyphenyl)-3-propylhexane-1,4,5-trione?

The canonical SMILES for (3R)-1-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-6-(2,5-dimethoxyphenyl)-3-propylhexane-1,4,5-trione is CCCC(CC(=O)[C@@H]1C[C@]2(CC(c3cccc(Cl)c3)=NO2)CN1C(=O)[C@@H](CC(=O)CC1CCCCC1)C(C)(C)C)C(=O)C(=O)Cc1cc(OC)ccc1OC.

What is the InChIKey of (3R)-1-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-6-(2,5-dimethoxyphenyl)-3-propylhexane-1,4,5-trione?

The InChIKey is NFTJVVWPERWDGB-BRWVKPBJSA-N. The full InChI is InChI=1S/C44H57ClN2O8/c1-7-12-30(41(51)39(50)23-31-21-34(53-5)17-18-40(31)54-6)22-38(49)37-26-44(25-36(46-55-44)29-15-11-16-32(45)20-29)27-47(37)42(52)35(43(2,3)4)24-33(48)19-28-13-9-8-10-14-28/h11,15-18,20-21,28,30,35,37H,7-10,12-14,19,22-27H2,1-6H3/t30?,35-,37+,44-/m1/s1.

What are the key properties of (3R)-1-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-6-(2,5-dimethoxyphenyl)-3-propylhexane-1,4,5-trione?

(3R)-1-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-6-(2,5-dimethoxyphenyl)-3-propylhexane-1,4,5-trione has a molecular weight of 777.40 g/mol, XLogP of 8.17, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(5S,8S)-7-[(2S)-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-3-(3-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-8-yl]-6-(2,5-dimethoxyphenyl)-3-propylhexane-1,4,5-trione is sourced from PubChem (CID 58331954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).