methyl 6-[[2-[[(2R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]-[(2S)-1-[(2-amino-4-methylsulfinylbutanoyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]hexanoate

C34H49N5O8S — CID 54281870

About methyl 6-[[2-[[(2R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]-[(2S)-1-[(2-amino-4-methylsulfinylbutanoyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]hexanoate

methyl 6-[[2-[[(2R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]-[(2S)-1-[(2-amino-4-methylsulfinylbutanoyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]hexanoate (PubChem CID 54281870) has the molecular formula C34H49N5O8S and a molecular weight of 687.86 g/mol. Its IUPAC name is methyl 6-[[2-[[(2R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]-[(2S)-1-[(2-amino-4-methylsulfinylbutanoyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]hexanoate.

Molecular Properties

• Compound Name: methyl 6-[[2-[[(2R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]-[(2S)-1-[(2-amino-4-methylsulfinylbutanoyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]hexanoate
• PubChem CID: 54281870
• Molecular Formula: C34H49N5O8S
• Molecular Weight: 687.86 g/mol
• Exact Mass: 687.33
• IUPAC Name: methyl 6-[[2-[[(2R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]-[(2S)-1-[(2-amino-4-methylsulfinylbutanoyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]hexanoate
• SMILES: COC(=O)CCCCCN(C(=O)CNC(=O)[C@H](N)Cc1c(C)cc(O)cc1C)[C@@H](Cc1ccccc1)C(=O)NC(=O)C(N)CCS(C)=O
• InChI: InChI=1S/C34H49N5O8S/c1-22-17-25(40)18-23(2)26(22)20-28(36)32(43)37-21-30(41)39(15-10-6-9-13-31(42)47-3)29(19-24-11-7-5-8-12-24)34(45)38-33(44)27(35)14-16-48(4)46/h5,7-8,11-12,17-18,27-29,40H,6,9-10,13-16,19-21,35-36H2,1-4H3,(H,37,43)(H,38,44,45)/t27?,28-,29+,48?/m1/s1
• InChIKey: RRILBGWJBOMHGZ-JKCNGJLGSA-N
• XLogP: 0.91
• TPSA: 211.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.86
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-[[(2R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]-[(2S)-1-[(2-amino-4-methylsulfinylbutanoyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]hexanoate?

The IUPAC name of methyl 6-[[2-[[(2R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]-[(2S)-1-[(2-amino-4-methylsulfinylbutanoyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]hexanoate (CID 54281870) is methyl 6-[[2-[[(2R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]-[(2S)-1-[(2-amino-4-methylsulfinylbutanoyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]hexanoate.

What is the SMILES notation for methyl 6-[[2-[[(2R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]-[(2S)-1-[(2-amino-4-methylsulfinylbutanoyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]hexanoate?

The canonical SMILES for methyl 6-[[2-[[(2R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]-[(2S)-1-[(2-amino-4-methylsulfinylbutanoyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]hexanoate is COC(=O)CCCCCN(C(=O)CNC(=O)[C@H](N)Cc1c(C)cc(O)cc1C)[C@@H](Cc1ccccc1)C(=O)NC(=O)C(N)CCS(C)=O.

What is the InChIKey of methyl 6-[[2-[[(2R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]-[(2S)-1-[(2-amino-4-methylsulfinylbutanoyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]hexanoate?

The InChIKey is RRILBGWJBOMHGZ-JKCNGJLGSA-N. The full InChI is InChI=1S/C34H49N5O8S/c1-22-17-25(40)18-23(2)26(22)20-28(36)32(43)37-21-30(41)39(15-10-6-9-13-31(42)47-3)29(19-24-11-7-5-8-12-24)34(45)38-33(44)27(35)14-16-48(4)46/h5,7-8,11-12,17-18,27-29,40H,6,9-10,13-16,19-21,35-36H2,1-4H3,(H,37,43)(H,38,44,45)/t27?,28-,29+,48?/m1/s1.

What are the key properties of methyl 6-[[2-[[(2R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]-[(2S)-1-[(2-amino-4-methylsulfinylbutanoyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]hexanoate?

methyl 6-[[2-[[(2R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]-[(2S)-1-[(2-amino-4-methylsulfinylbutanoyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]hexanoate has a molecular weight of 687.86 g/mol, XLogP of 0.91, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[2-[[(2R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]-[(2S)-1-[(2-amino-4-methylsulfinylbutanoyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]hexanoate is sourced from PubChem (CID 54281870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).