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-3-ene-8-carboxylate

C30H42ClN3O6 — CID 123688418

About 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-3-ene-8-carboxylate

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-3-ene-8-carboxylate (PubChem CID 123688418) has the molecular formula C30H42ClN3O6 and a molecular weight of 576.13 g/mol. Its IUPAC name is 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-3-ene-8-carboxylate.

Molecular Properties

• Compound Name: 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-3-ene-8-carboxylate
• PubChem CID: 123688418
• Molecular Formula: C30H42ClN3O6
• Molecular Weight: 576.13 g/mol
• Exact Mass: 575.28
• IUPAC Name: 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-3-ene-8-carboxylate
• SMILES: CCOc1ccc(C2=C[C@]3(C[C@@H](C(=O)OC)N(C(=O)[C@@H](NC(=O)CC4CCCCC4)C(C)(C)C)C3)ON2)cc1Cl
• InChI: InChI=1S/C30H42ClN3O6/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/h12-13,15-16,19,23,26,33H,6-11,14,17-18H2,1-5H3,(H,32,35)/t23-,26+,30+/m0/s1
• InChIKey: ZBPHGDNMMAJITO-JMEFODQWSA-N
• XLogP: 4.63
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.13
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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-3-ene-8-carboxylate?

The IUPAC name of 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-3-ene-8-carboxylate (CID 123688418) is 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-3-ene-8-carboxylate.

What is the SMILES notation for 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-3-ene-8-carboxylate?

The canonical SMILES for 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-3-ene-8-carboxylate is CCOc1ccc(C2=C[C@]3(C[C@@H](C(=O)OC)N(C(=O)[C@@H](NC(=O)CC4CCCCC4)C(C)(C)C)C3)ON2)cc1Cl.

What is the InChIKey of 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-3-ene-8-carboxylate?

The InChIKey is ZBPHGDNMMAJITO-JMEFODQWSA-N. The full InChI is InChI=1S/C30H42ClN3O6/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/h12-13,15-16,19,23,26,33H,6-11,14,17-18H2,1-5H3,(H,32,35)/t23-,26+,30+/m0/s1.

What are the key properties of 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-3-ene-8-carboxylate?

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-3-ene-8-carboxylate has a molecular weight of 576.13 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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-3-ene-8-carboxylate is sourced from PubChem (CID 123688418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).