(2S)-2-[[4-[[[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C34H50N2O5S — CID 91061553

About (2S)-2-[[4-[[[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[4-[[[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 91061553) has the molecular formula C34H50N2O5S and a molecular weight of 598.85 g/mol. Its IUPAC name is (2S)-2-[[4-[[[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 91061553
• Molecular Formula: C34H50N2O5S
• Molecular Weight: 598.85 g/mol
• Exact Mass: 598.34
• IUPAC Name: (2S)-2-[[4-[[[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCC[C@H](NC(=O)c1ccc(CNC(CC2CCCCC2)[C@@H](O)C(O)CC(C)C)cc1-c1ccccc1C)C(=O)O
• InChI: InChI=1S/C34H50N2O5S/c1-22(2)18-31(37)32(38)30(20-24-11-6-5-7-12-24)35-21-25-14-15-27(28(19-25)26-13-9-8-10-23(26)3)33(39)36-29(34(40)41)16-17-42-4/h8-10,13-15,19,22,24,29-32,35,37-38H,5-7,11-12,16-18,20-21H2,1-4H3,(H,36,39)(H,40,41)/t29-,30?,31?,32+/m0/s1
• InChIKey: NWZYGHRUTVXJQX-HWOXFOCPSA-N
• XLogP: 5.79
• TPSA: 118.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.85
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[4-[[[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 91061553) is (2S)-2-[[4-[[[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-[[4-[[[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2S)-2-[[4-[[[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(CNC(CC2CCCCC2)[C@@H](O)C(O)CC(C)C)cc1-c1ccccc1C)C(=O)O.

What is the InChIKey of (2S)-2-[[4-[[[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is NWZYGHRUTVXJQX-HWOXFOCPSA-N. The full InChI is InChI=1S/C34H50N2O5S/c1-22(2)18-31(37)32(38)30(20-24-11-6-5-7-12-24)35-21-25-14-15-27(28(19-25)26-13-9-8-10-23(26)3)33(39)36-29(34(40)41)16-17-42-4/h8-10,13-15,19,22,24,29-32,35,37-38H,5-7,11-12,16-18,20-21H2,1-4H3,(H,36,39)(H,40,41)/t29-,30?,31?,32+/m0/s1.

What are the key properties of (2S)-2-[[4-[[[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

(2S)-2-[[4-[[[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 598.85 g/mol, XLogP of 5.79, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 91061553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).