(2S)-2-[[4-[[(3-cyclohexyl-1-oxo-1-thiomorpholin-4-ylpropan-2-yl)-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid

C34H47N3O6S2 — CID 59949666

About (2S)-2-[[4-[[(3-cyclohexyl-1-oxo-1-thiomorpholin-4-ylpropan-2-yl)-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid

(2S)-2-[[4-[[(3-cyclohexyl-1-oxo-1-thiomorpholin-4-ylpropan-2-yl)-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 59949666) has the molecular formula C34H47N3O6S2 and a molecular weight of 657.90 g/mol. Its IUPAC name is (2S)-2-[[4-[[(3-cyclohexyl-1-oxo-1-thiomorpholin-4-ylpropan-2-yl)-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[(3-cyclohexyl-1-oxo-1-thiomorpholin-4-ylpropan-2-yl)-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
• PubChem CID: 59949666
• Molecular Formula: C34H47N3O6S2
• Molecular Weight: 657.90 g/mol
• Exact Mass: 657.29
• IUPAC Name: (2S)-2-[[4-[[(3-cyclohexyl-1-oxo-1-thiomorpholin-4-ylpropan-2-yl)-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
• SMILES: Cc1ccccc1-c1cc(CN(C)C(CC2CCCCC2)C(=O)N2CCSCC2)ccc1C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O
• InChI: InChI=1S/C34H47N3O6S2/c1-24-9-7-8-12-27(24)29-21-26(13-14-28(29)32(38)35-30(34(40)41)15-20-45(3,42)43)23-36(2)31(22-25-10-5-4-6-11-25)33(39)37-16-18-44-19-17-37/h7-9,12-14,21,25,30-31H,4-6,10-11,15-20,22-23H2,1-3H3,(H,35,38)(H,40,41)/t30-,31?/m0/s1
• InChIKey: ONPKJGYJDUJYKX-FSRLHOSWSA-N
• XLogP: 4.63
• TPSA: 124.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.90
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(3-cyclohexyl-1-oxo-1-thiomorpholin-4-ylpropan-2-yl)-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?

The IUPAC name of (2S)-2-[[4-[[(3-cyclohexyl-1-oxo-1-thiomorpholin-4-ylpropan-2-yl)-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid (CID 59949666) is (2S)-2-[[4-[[(3-cyclohexyl-1-oxo-1-thiomorpholin-4-ylpropan-2-yl)-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid.

What is the SMILES notation for (2S)-2-[[4-[[(3-cyclohexyl-1-oxo-1-thiomorpholin-4-ylpropan-2-yl)-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?

The canonical SMILES for (2S)-2-[[4-[[(3-cyclohexyl-1-oxo-1-thiomorpholin-4-ylpropan-2-yl)-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid is Cc1ccccc1-c1cc(CN(C)C(CC2CCCCC2)C(=O)N2CCSCC2)ccc1C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O.

What is the InChIKey of (2S)-2-[[4-[[(3-cyclohexyl-1-oxo-1-thiomorpholin-4-ylpropan-2-yl)-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?

The InChIKey is ONPKJGYJDUJYKX-FSRLHOSWSA-N. The full InChI is InChI=1S/C34H47N3O6S2/c1-24-9-7-8-12-27(24)29-21-26(13-14-28(29)32(38)35-30(34(40)41)15-20-45(3,42)43)23-36(2)31(22-25-10-5-4-6-11-25)33(39)37-16-18-44-19-17-37/h7-9,12-14,21,25,30-31H,4-6,10-11,15-20,22-23H2,1-3H3,(H,35,38)(H,40,41)/t30-,31?/m0/s1.

What are the key properties of (2S)-2-[[4-[[(3-cyclohexyl-1-oxo-1-thiomorpholin-4-ylpropan-2-yl)-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?

(2S)-2-[[4-[[(3-cyclohexyl-1-oxo-1-thiomorpholin-4-ylpropan-2-yl)-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid has a molecular weight of 657.90 g/mol, XLogP of 4.63, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[(3-cyclohexyl-1-oxo-1-thiomorpholin-4-ylpropan-2-yl)-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 59949666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).