(5S,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

C35H48ClN5O6 — CID 58332022

About (5S,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

(5S,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (PubChem CID 58332022) has the molecular formula C35H48ClN5O6 and a molecular weight of 670.25 g/mol. Its IUPAC name is (5S,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

Molecular Properties

• Compound Name: (5S,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
• PubChem CID: 58332022
• Molecular Formula: C35H48ClN5O6
• Molecular Weight: 670.25 g/mol
• Exact Mass: 669.33
• IUPAC Name: (5S,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)CC1CCCCC1)C(=O)N1C[C@@]2(CC(c3cccc(Cl)c3)=NO2)C[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O
• InChI: InChI=1S/C35H48ClN5O6/c1-34(2,3)30(39-28(42)16-22-9-5-4-6-10-22)33(46)41-20-35(18-26(40-47-35)23-13-8-14-24(36)17-23)19-27(41)32(45)38-25(29(43)31(37)44)15-21-11-7-12-21/h8,13-14,17,21-22,25,27,30H,4-7,9-12,15-16,18-20H2,1-3H3,(H2,37,44)(H,38,45)(H,39,42)/t25?,27-,30+,35+/m0/s1
• InChIKey: HHIGQVSWJMPGJH-LCUYCJIJSA-N
• XLogP: 4.03
• TPSA: 160.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.25
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

The IUPAC name of (5S,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (CID 58332022) is (5S,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

What is the SMILES notation for (5S,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

The canonical SMILES for (5S,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is CC(C)(C)[C@H](NC(=O)CC1CCCCC1)C(=O)N1C[C@@]2(CC(c3cccc(Cl)c3)=NO2)C[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O.

What is the InChIKey of (5S,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

The InChIKey is HHIGQVSWJMPGJH-LCUYCJIJSA-N. The full InChI is InChI=1S/C35H48ClN5O6/c1-34(2,3)30(39-28(42)16-22-9-5-4-6-10-22)33(46)41-20-35(18-26(40-47-35)23-13-8-14-24(36)17-23)19-27(41)32(45)38-25(29(43)31(37)44)15-21-11-7-12-21/h8,13-14,17,21-22,25,27,30H,4-7,9-12,15-16,18-20H2,1-3H3,(H2,37,44)(H,38,45)(H,39,42)/t25?,27-,30+,35+/m0/s1.

What are the key properties of (5S,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

(5S,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide has a molecular weight of 670.25 g/mol, XLogP of 4.03, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is sourced from PubChem (CID 58332022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).