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

C37H54ClN5O6 — CID 123268563

About (5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[methyl(propyl)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-[methyl(propyl)amino]-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide (PubChem CID 123268563) has the molecular formula C37H54ClN5O6 and a molecular weight of 700.32 g/mol. Its IUPAC name is (5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[methyl(propyl)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-[methyl(propyl)amino]-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide
• PubChem CID: 123268563
• Molecular Formula: C37H54ClN5O6
• Molecular Weight: 700.32 g/mol
• Exact Mass: 699.38
• IUPAC Name: (5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[methyl(propyl)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)N(C)CCC
• InChI: InChI=1S/C37H54ClN5O6/c1-7-13-27(31(45)34(47)42(6)18-8-2)39-33(46)29-22-37(21-28(41-49-37)25-16-12-17-26(38)20-25)23-43(29)35(48)32(36(3,4)5)40-30(44)19-24-14-10-9-11-15-24/h12,16-17,20-21,24,27,29,32,41H,7-11,13-15,18-19,22-23H2,1-6H3,(H,39,46)(H,40,44)/t27-,29-,32+,37+/m0/s1
• InChIKey: WXIIIUQRJQGANA-MHEGEYRXSA-N
• XLogP: 4.78
• TPSA: 137.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.32
LogP ≤ 5	4.78
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)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[methyl(propyl)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-[methyl(propyl)amino]-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide (CID 123268563) is (5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[methyl(propyl)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-[methyl(propyl)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-[methyl(propyl)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)N(C)CCC.

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

The InChIKey is WXIIIUQRJQGANA-MHEGEYRXSA-N. The full InChI is InChI=1S/C37H54ClN5O6/c1-7-13-27(31(45)34(47)42(6)18-8-2)39-33(46)29-22-37(21-28(41-49-37)25-16-12-17-26(38)20-25)23-43(29)35(48)32(36(3,4)5)40-30(44)19-24-14-10-9-11-15-24/h12,16-17,20-21,24,27,29,32,41H,7-11,13-15,18-19,22-23H2,1-6H3,(H,39,46)(H,40,44)/t27-,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-[methyl(propyl)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-[methyl(propyl)amino]-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide has a molecular weight of 700.32 g/mol, XLogP of 4.78, 13 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)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[methyl(propyl)amino]-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide is sourced from PubChem (CID 123268563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).