(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-(2-methylphenyl)sulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C36H46N2O3S2 — CID 10651501

About (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-(2-methylphenyl)sulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-(2-methylphenyl)sulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 10651501) has the molecular formula C36H46N2O3S2 and a molecular weight of 618.91 g/mol. Its IUPAC name is (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-(2-methylphenyl)sulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-(2-methylphenyl)sulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 10651501
• Molecular Formula: C36H46N2O3S2
• Molecular Weight: 618.91 g/mol
• Exact Mass: 618.29
• IUPAC Name: (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-(2-methylphenyl)sulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCC[C@H](NC(=O)c1ccc(CN[C@H](CSc2ccccc2C)CC2CCCCC2)cc1-c1ccccc1C)C(=O)O
• InChI: InChI=1S/C36H46N2O3S2/c1-25-11-7-9-15-30(25)32-22-28(17-18-31(32)35(39)38-33(36(40)41)19-20-42-3)23-37-29(21-27-13-5-4-6-14-27)24-43-34-16-10-8-12-26(34)2/h7-12,15-18,22,27,29,33,37H,4-6,13-14,19-21,23-24H2,1-3H3,(H,38,39)(H,40,41)/t29-,33-/m0/s1
• InChIKey: ZAHNIEFVTGQWBR-ZQAZVOLISA-N
• XLogP: 8.13
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.91
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-(2-methylphenyl)sulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-(2-methylphenyl)sulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 10651501) is (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-(2-methylphenyl)sulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-(2-methylphenyl)sulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-(2-methylphenyl)sulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(CN[C@H](CSc2ccccc2C)CC2CCCCC2)cc1-c1ccccc1C)C(=O)O.

What is the InChIKey of (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-(2-methylphenyl)sulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is ZAHNIEFVTGQWBR-ZQAZVOLISA-N. The full InChI is InChI=1S/C36H46N2O3S2/c1-25-11-7-9-15-30(25)32-22-28(17-18-31(32)35(39)38-33(36(40)41)19-20-42-3)23-37-29(21-27-13-5-4-6-14-27)24-43-34-16-10-8-12-26(34)2/h7-12,15-18,22,27,29,33,37H,4-6,13-14,19-21,23-24H2,1-3H3,(H,38,39)(H,40,41)/t29-,33-/m0/s1.

What are the key properties of (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-(2-methylphenyl)sulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-(2-methylphenyl)sulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 618.91 g/mol, XLogP of 8.13, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-(2-methylphenyl)sulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10651501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).