(2S)-2-[[4-[[[(2R)-1-cyclohexyl-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;methane

C37H56N2O4S — CID 161394918

About (2S)-2-[[4-[[[(2R)-1-cyclohexyl-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;methane

(2S)-2-[[4-[[[(2R)-1-cyclohexyl-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;methane (PubChem CID 161394918) has the molecular formula C37H56N2O4S and a molecular weight of 624.93 g/mol. Its IUPAC name is (2S)-2-[[4-[[[(2R)-1-cyclohexyl-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;methane.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[[(2R)-1-cyclohexyl-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;methane
• PubChem CID: 161394918
• Molecular Formula: C37H56N2O4S
• Molecular Weight: 624.93 g/mol
• Exact Mass: 624.40
• IUPAC Name: (2S)-2-[[4-[[[(2R)-1-cyclohexyl-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;methane
• SMILES: C.CSCC[C@H](NC(=O)c1ccc(CN(C2CC2)[C@@H](COC(C)(C)C)CC2CCCCC2)cc1-c1ccccc1C)C(=O)O
• InChI: InChI=1S/C36H52N2O4S.CH4/c1-25-11-9-10-14-30(25)32-22-27(15-18-31(32)34(39)37-33(35(40)41)19-20-43-5)23-38(28-16-17-28)29(24-42-36(2,3)4)21-26-12-7-6-8-13-26;/h9-11,14-15,18,22,26,28-29,33H,6-8,12-13,16-17,19-21,23-24H2,1-5H3,(H,37,39)(H,40,41);1H4/t29-,33+;/m1./s1
• InChIKey: VTLYTGVYYJYSHO-CGKOTPGWSA-N
• XLogP: 8.35
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.93
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[[(2R)-1-cyclohexyl-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;methane?

The IUPAC name of (2S)-2-[[4-[[[(2R)-1-cyclohexyl-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;methane (CID 161394918) is (2S)-2-[[4-[[[(2R)-1-cyclohexyl-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;methane.

What is the SMILES notation for (2S)-2-[[4-[[[(2R)-1-cyclohexyl-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;methane?

The canonical SMILES for (2S)-2-[[4-[[[(2R)-1-cyclohexyl-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;methane is C.CSCC[C@H](NC(=O)c1ccc(CN(C2CC2)[C@@H](COC(C)(C)C)CC2CCCCC2)cc1-c1ccccc1C)C(=O)O.

What is the InChIKey of (2S)-2-[[4-[[[(2R)-1-cyclohexyl-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;methane?

The InChIKey is VTLYTGVYYJYSHO-CGKOTPGWSA-N. The full InChI is InChI=1S/C36H52N2O4S.CH4/c1-25-11-9-10-14-30(25)32-22-27(15-18-31(32)34(39)37-33(35(40)41)19-20-43-5)23-38(28-16-17-28)29(24-42-36(2,3)4)21-26-12-7-6-8-13-26;/h9-11,14-15,18,22,26,28-29,33H,6-8,12-13,16-17,19-21,23-24H2,1-5H3,(H,37,39)(H,40,41);1H4/t29-,33+;/m1./s1.

What are the key properties of (2S)-2-[[4-[[[(2R)-1-cyclohexyl-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;methane?

(2S)-2-[[4-[[[(2R)-1-cyclohexyl-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;methane has a molecular weight of 624.93 g/mol, XLogP of 8.35, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[[(2R)-1-cyclohexyl-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;methane is sourced from PubChem (CID 161394918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).