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

C38H52ClN5O6 — CID 58331886

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

(5S,8S)-3-(3-chlorophenyl)-N-[(2S)-1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (PubChem CID 58331886) has the molecular formula C38H52ClN5O6 and a molecular weight of 710.32 g/mol. Its IUPAC name is (5S,8S)-3-(3-chlorophenyl)-N-[(2S)-1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-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)-3-(3-chlorophenyl)-N-[(2S)-1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
• PubChem CID: 58331886
• Molecular Formula: C38H52ClN5O6
• Molecular Weight: 710.32 g/mol
• Exact Mass: 709.36
• IUPAC Name: (5S,8S)-3-(3-chlorophenyl)-N-[(2S)-1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-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)N[C@@H](CC1CCC1)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C38H52ClN5O6/c1-37(2,3)33(42-31(45)18-24-9-5-4-6-10-24)36(49)44-22-38(20-29(43-50-38)25-13-8-14-26(39)19-25)21-30(44)34(47)41-28(17-23-11-7-12-23)32(46)35(48)40-27-15-16-27/h8,13-14,19,23-24,27-28,30,33H,4-7,9-12,15-18,20-22H2,1-3H3,(H,40,48)(H,41,47)(H,42,45)/t28-,30-,33+,38+/m0/s1
• InChIKey: BBFVCUDQBJQLIH-DVTZDLCESA-N
• XLogP: 4.83
• TPSA: 146.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.32
LogP ≤ 5	4.83
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)-3-(3-chlorophenyl)-N-[(2S)-1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-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)-3-(3-chlorophenyl)-N-[(2S)-1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (CID 58331886) is (5S,8S)-3-(3-chlorophenyl)-N-[(2S)-1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-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)-3-(3-chlorophenyl)-N-[(2S)-1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-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)-3-(3-chlorophenyl)-N-[(2S)-1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-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)N[C@@H](CC1CCC1)C(=O)C(=O)NC1CC1.

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

The InChIKey is BBFVCUDQBJQLIH-DVTZDLCESA-N. The full InChI is InChI=1S/C38H52ClN5O6/c1-37(2,3)33(42-31(45)18-24-9-5-4-6-10-24)36(49)44-22-38(20-29(43-50-38)25-13-8-14-26(39)19-25)21-30(44)34(47)41-28(17-23-11-7-12-23)32(46)35(48)40-27-15-16-27/h8,13-14,19,23-24,27-28,30,33H,4-7,9-12,15-18,20-22H2,1-3H3,(H,40,48)(H,41,47)(H,42,45)/t28-,30-,33+,38+/m0/s1.

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

(5S,8S)-3-(3-chlorophenyl)-N-[(2S)-1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-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 710.32 g/mol, XLogP of 4.83, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8S)-3-(3-chlorophenyl)-N-[(2S)-1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-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 58331886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).