methyl (5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-7-[(2S)-2-[(2-cycloheptylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate

C31H44ClN3O7 — CID 58938937

About methyl (5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-7-[(2S)-2-[(2-cycloheptylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate

methyl (5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-7-[(2S)-2-[(2-cycloheptylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate (PubChem CID 58938937) has the molecular formula C31H44ClN3O7 and a molecular weight of 606.16 g/mol. Its IUPAC name is methyl (5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-7-[(2S)-2-[(2-cycloheptylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate.

Molecular Properties

• Compound Name: methyl (5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-7-[(2S)-2-[(2-cycloheptylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate
• PubChem CID: 58938937
• Molecular Formula: C31H44ClN3O7
• Molecular Weight: 606.16 g/mol
• Exact Mass: 605.29
• IUPAC Name: methyl (5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-7-[(2S)-2-[(2-cycloheptylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate
• SMILES: COC(=O)[C@@H]1C[C@]2(CC(c3cc(Cl)c(OC)cc3OC)=NO2)CN1C(=O)[C@@H](NC(=O)CC1CCCCCC1)C(C)(C)C
• InChI: InChI=1S/C31H44ClN3O7/c1-30(2,3)27(33-26(36)13-19-11-9-7-8-10-12-19)28(37)35-18-31(17-23(35)29(38)41-6)16-22(34-42-31)20-14-21(32)25(40-5)15-24(20)39-4/h14-15,19,23,27H,7-13,16-18H2,1-6H3,(H,33,36)/t23-,27+,31+/m0/s1
• InChIKey: BKMYOJLUMPMXLM-PEQYHHCYSA-N
• XLogP: 4.89
• TPSA: 115.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.16
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-7-[(2S)-2-[(2-cycloheptylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate (CID 58938937) is methyl (5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-7-[(2S)-2-[(2-cycloheptylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate.

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

The canonical SMILES for methyl (5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-7-[(2S)-2-[(2-cycloheptylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate is COC(=O)[C@@H]1C[C@]2(CC(c3cc(Cl)c(OC)cc3OC)=NO2)CN1C(=O)[C@@H](NC(=O)CC1CCCCCC1)C(C)(C)C.

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

The InChIKey is BKMYOJLUMPMXLM-PEQYHHCYSA-N. The full InChI is InChI=1S/C31H44ClN3O7/c1-30(2,3)27(33-26(36)13-19-11-9-7-8-10-12-19)28(37)35-18-31(17-23(35)29(38)41-6)16-22(34-42-31)20-14-21(32)25(40-5)15-24(20)39-4/h14-15,19,23,27H,7-13,16-18H2,1-6H3,(H,33,36)/t23-,27+,31+/m0/s1.

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

methyl (5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-7-[(2S)-2-[(2-cycloheptylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate has a molecular weight of 606.16 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-7-[(2S)-2-[(2-cycloheptylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate is sourced from PubChem (CID 58938937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).