methyl (2S)-2-[[4-[[1-cyclohexyl-1-(3,3-dimethylbutoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C36H53NO5S — CID 70225595

About methyl (2S)-2-[[4-[[1-cyclohexyl-1-(3,3-dimethylbutoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[4-[[1-cyclohexyl-1-(3,3-dimethylbutoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 70225595) has the molecular formula C36H53NO5S and a molecular weight of 611.89 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[[1-cyclohexyl-1-(3,3-dimethylbutoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[4-[[1-cyclohexyl-1-(3,3-dimethylbutoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
• PubChem CID: 70225595
• Molecular Formula: C36H53NO5S
• Molecular Weight: 611.89 g/mol
• Exact Mass: 611.36
• IUPAC Name: methyl (2S)-2-[[4-[[1-cyclohexyl-1-(3,3-dimethylbutoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
• SMILES: COC(=O)[C@H](CCSC)NC(=O)c1ccc(COC(C)C(OCCC(C)(C)C)C2CCCCC2)cc1-c1ccccc1C
• InChI: InChI=1S/C36H53NO5S/c1-25-13-11-12-16-29(25)31-23-27(17-18-30(31)34(38)37-32(19-22-43-7)35(39)40-6)24-42-26(2)33(28-14-9-8-10-15-28)41-21-20-36(3,4)5/h11-13,16-18,23,26,28,32-33H,8-10,14-15,19-22,24H2,1-7H3,(H,37,38)/t26?,32-,33?/m0/s1
• InChIKey: YJXDJNQLTVNJAV-KUSSWHHFSA-N
• XLogP: 7.99
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.89
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[[1-cyclohexyl-1-(3,3-dimethylbutoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

The IUPAC name of methyl (2S)-2-[[4-[[1-cyclohexyl-1-(3,3-dimethylbutoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 70225595) is methyl (2S)-2-[[4-[[1-cyclohexyl-1-(3,3-dimethylbutoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

What is the SMILES notation for methyl (2S)-2-[[4-[[1-cyclohexyl-1-(3,3-dimethylbutoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

The canonical SMILES for methyl (2S)-2-[[4-[[1-cyclohexyl-1-(3,3-dimethylbutoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)c1ccc(COC(C)C(OCCC(C)(C)C)C2CCCCC2)cc1-c1ccccc1C.

What is the InChIKey of methyl (2S)-2-[[4-[[1-cyclohexyl-1-(3,3-dimethylbutoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

The InChIKey is YJXDJNQLTVNJAV-KUSSWHHFSA-N. The full InChI is InChI=1S/C36H53NO5S/c1-25-13-11-12-16-29(25)31-23-27(17-18-30(31)34(38)37-32(19-22-43-7)35(39)40-6)24-42-26(2)33(28-14-9-8-10-15-28)41-21-20-36(3,4)5/h11-13,16-18,23,26,28,32-33H,8-10,14-15,19-22,24H2,1-7H3,(H,37,38)/t26?,32-,33?/m0/s1.

What are the key properties of methyl (2S)-2-[[4-[[1-cyclohexyl-1-(3,3-dimethylbutoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

methyl (2S)-2-[[4-[[1-cyclohexyl-1-(3,3-dimethylbutoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 611.89 g/mol, XLogP of 7.99, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[4-[[1-cyclohexyl-1-(3,3-dimethylbutoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 70225595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).