methyl (2S)-2-[[4-[[2-cyclohexylethyl-(3-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C36H46N2O5S2 — CID 20698941

About methyl (2S)-2-[[4-[[2-cyclohexylethyl-(3-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[4-[[2-cyclohexylethyl-(3-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 20698941) has the molecular formula C36H46N2O5S2 and a molecular weight of 650.91 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[[2-cyclohexylethyl-(3-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[4-[[2-cyclohexylethyl-(3-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
• PubChem CID: 20698941
• Molecular Formula: C36H46N2O5S2
• Molecular Weight: 650.91 g/mol
• Exact Mass: 650.28
• IUPAC Name: methyl (2S)-2-[[4-[[2-cyclohexylethyl-(3-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
• SMILES: COC(=O)[C@H](CCSC)NC(=O)c1ccc(CN(CCC2CCCCC2)S(=O)(=O)c2cccc(C)c2)cc1-c1ccccc1C
• InChI: InChI=1S/C36H46N2O5S2/c1-26-11-10-15-30(23-26)45(41,42)38(21-19-28-13-6-5-7-14-28)25-29-17-18-32(33(24-29)31-16-9-8-12-27(31)2)35(39)37-34(20-22-44-4)36(40)43-3/h8-12,15-18,23-24,28,34H,5-7,13-14,19-22,25H2,1-4H3,(H,37,39)/t34-/m0/s1
• InChIKey: RATNTOPWZIPGDJ-UMSFTDKQSA-N
• XLogP: 7.16
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.91
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[[2-cyclohexylethyl-(3-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

The IUPAC name of methyl (2S)-2-[[4-[[2-cyclohexylethyl-(3-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 20698941) is methyl (2S)-2-[[4-[[2-cyclohexylethyl-(3-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

What is the SMILES notation for methyl (2S)-2-[[4-[[2-cyclohexylethyl-(3-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

The canonical SMILES for methyl (2S)-2-[[4-[[2-cyclohexylethyl-(3-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)c1ccc(CN(CCC2CCCCC2)S(=O)(=O)c2cccc(C)c2)cc1-c1ccccc1C.

What is the InChIKey of methyl (2S)-2-[[4-[[2-cyclohexylethyl-(3-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

The InChIKey is RATNTOPWZIPGDJ-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H46N2O5S2/c1-26-11-10-15-30(23-26)45(41,42)38(21-19-28-13-6-5-7-14-28)25-29-17-18-32(33(24-29)31-16-9-8-12-27(31)2)35(39)37-34(20-22-44-4)36(40)43-3/h8-12,15-18,23-24,28,34H,5-7,13-14,19-22,25H2,1-4H3,(H,37,39)/t34-/m0/s1.

What are the key properties of methyl (2S)-2-[[4-[[2-cyclohexylethyl-(3-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

methyl (2S)-2-[[4-[[2-cyclohexylethyl-(3-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 650.91 g/mol, XLogP of 7.16, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[4-[[2-cyclohexylethyl-(3-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 20698941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).