(5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid;methyl (5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate

C₅₉H₈₂Cl₂N₆O₁₂ — CID 159633420

About (5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid;methyl (5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate

(5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid;methyl (5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate (PubChem CID 159633420) has the molecular formula C₅₉H₈₂Cl₂N₆O₁₂ and a molecular weight of 1138.24 g/mol. Its IUPAC name is (5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid;methyl (5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate.

Molecular Properties

• Compound Name: (5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid;methyl (5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate
• PubChem CID: 159633420
• Molecular Formula: C₅₉H₈₂Cl₂N₆O₁₂
• Molecular Weight: 1138.24 g/mol
• Exact Mass: 1136.54
• IUPAC Name: (5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid;methyl (5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate
• SMILES: CCOc1ccc(C2=NO[C@]3(C2)C[C@@H](C(=O)O)N(C(=O)[C@@H](NC(=O)CC2CCCCC2)C(C)(C)C)C3)cc1Cl.CCOc1ccc(C2=NO[C@]3(C2)C[C@@H](C(=O)OC)N(C(=O)[C@@H](NC(=O)CC2CCCCC2)C(C)(C)C)C3)cc1Cl
• InChI: InChI=1S/C30H42ClN3O6.C29H40ClN3O6/c1-6-39-24-13-12-20(15-21(24)31)22-16-30(40-33-22)17-23(28(37)38-5)34(18-30)27(36)26(29(2,3)4)32-25(35)14-19-10-8-7-9-11-19;1-5-38-23-12-11-19(14-20(23)30)21-15-29(39-32-21)16-22(27(36)37)33(17-29)26(35)25(28(2,3)4)31-24(34)13-18-9-7-6-8-10-18/h12-13,15,19,23,26H,6-11,14,16-18H2,1-5H3,(H,32,35);11-12,14,18,22,25H,5-10,13,15-17H2,1-4H3,(H,31,34)(H,36,37)/t23-,26+,30+;22-,25+,29+/m00/s1
• InChIKey: MPKVIXBQGMWOQW-PPSIUQHBSA-N
• XLogP: 9.67
• TPSA: 224.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.24
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid;methyl (5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate?

The IUPAC name of (5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid;methyl (5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate (CID 159633420) is (5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid;methyl (5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate.

What is the SMILES notation for (5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid;methyl (5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate?

The canonical SMILES for (5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid;methyl (5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate is CCOc1ccc(C2=NO[C@]3(C2)C[C@@H](C(=O)O)N(C(=O)[C@@H](NC(=O)CC2CCCCC2)C(C)(C)C)C3)cc1Cl.CCOc1ccc(C2=NO[C@]3(C2)C[C@@H](C(=O)OC)N(C(=O)[C@@H](NC(=O)CC2CCCCC2)C(C)(C)C)C3)cc1Cl.

What is the InChIKey of (5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid;methyl (5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate?

The InChIKey is MPKVIXBQGMWOQW-PPSIUQHBSA-N. The full InChI is InChI=1S/C30H42ClN3O6.C29H40ClN3O6/c1-6-39-24-13-12-20(15-21(24)31)22-16-30(40-33-22)17-23(28(37)38-5)34(18-30)27(36)26(29(2,3)4)32-25(35)14-19-10-8-7-9-11-19;1-5-38-23-12-11-19(14-20(23)30)21-15-29(39-32-21)16-22(27(36)37)33(17-29)26(35)25(28(2,3)4)31-24(34)13-18-9-7-6-8-10-18/h12-13,15,19,23,26H,6-11,14,16-18H2,1-5H3,(H,32,35);11-12,14,18,22,25H,5-10,13,15-17H2,1-4H3,(H,31,34)(H,36,37)/t23-,26+,30+;22-,25+,29+/m00/s1.

What are the key properties of (5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid;methyl (5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate?

(5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid;methyl (5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate has a molecular weight of 1138.24 g/mol, XLogP of 9.67, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid;methyl (5S,8S)-3-(3-chloro-4-ethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate is sourced from PubChem (CID 159633420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159633420 — identifiers, structure, computed properties (public domain)

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