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

C37H52ClN5O8S — CID 123706262

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

(5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[(1,1-dioxothiolan-3-yl)amino]-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide (PubChem CID 123706262) has the molecular formula C37H52ClN5O8S and a molecular weight of 762.37 g/mol. Its IUPAC name is (5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[(1,1-dioxothiolan-3-yl)amino]-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide.

Molecular Properties

• Compound Name: (5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[(1,1-dioxothiolan-3-yl)amino]-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide
• PubChem CID: 123706262
• Molecular Formula: C37H52ClN5O8S
• Molecular Weight: 762.37 g/mol
• Exact Mass: 761.32
• IUPAC Name: (5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[(1,1-dioxothiolan-3-yl)amino]-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@]2(C=C(c3cccc(Cl)c3)NO2)CN1C(=O)[C@@H](NC(=O)CC1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C37H52ClN5O8S/c1-5-10-27(31(45)34(47)39-26-15-16-52(49,50)21-26)40-33(46)29-20-37(19-28(42-51-37)24-13-9-14-25(38)18-24)22-43(29)35(48)32(36(2,3)4)41-30(44)17-23-11-7-6-8-12-23/h9,13-14,18-19,23,26-27,29,32,42H,5-8,10-12,15-17,20-22H2,1-4H3,(H,39,47)(H,40,46)(H,41,44)/t26?,27-,29-,32+,37+/m0/s1
• InChIKey: SFQYJHKPRMMTOM-QQWKGRJLSA-N
• XLogP: 3.21
• TPSA: 180.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	762.37
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[(1,1-dioxothiolan-3-yl)amino]-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide?

The IUPAC name of (5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[(1,1-dioxothiolan-3-yl)amino]-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide (CID 123706262) is (5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[(1,1-dioxothiolan-3-yl)amino]-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide.

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

The canonical SMILES for (5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[(1,1-dioxothiolan-3-yl)amino]-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide is CCC[C@H](NC(=O)[C@@H]1C[C@]2(C=C(c3cccc(Cl)c3)NO2)CN1C(=O)[C@@H](NC(=O)CC1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CCS(=O)(=O)C1.

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

The InChIKey is SFQYJHKPRMMTOM-QQWKGRJLSA-N. The full InChI is InChI=1S/C37H52ClN5O8S/c1-5-10-27(31(45)34(47)39-26-15-16-52(49,50)21-26)40-33(46)29-20-37(19-28(42-51-37)24-13-9-14-25(38)18-24)22-43(29)35(48)32(36(2,3)4)41-30(44)17-23-11-7-6-8-12-23/h9,13-14,18-19,23,26-27,29,32,42H,5-8,10-12,15-17,20-22H2,1-4H3,(H,39,47)(H,40,46)(H,41,44)/t26?,27-,29-,32+,37+/m0/s1.

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

(5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[(1,1-dioxothiolan-3-yl)amino]-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide has a molecular weight of 762.37 g/mol, XLogP of 3.21, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[(1,1-dioxothiolan-3-yl)amino]-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide is sourced from PubChem (CID 123706262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).