methyl 6-[[2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]-[(2S)-1-[(2-amino-4-methylsulfinylbutanoyl)amino]-1-oxo-3-(2,4,6-trimethylphenyl)propan-2-yl]amino]hexanoate;hydrochloride

C37H56ClN5O8S — CID 70413820

About methyl 6-[[2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]-[(2S)-1-[(2-amino-4-methylsulfinylbutanoyl)amino]-1-oxo-3-(2,4,6-trimethylphenyl)propan-2-yl]amino]hexanoate;hydrochloride

methyl 6-[[2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]-[(2S)-1-[(2-amino-4-methylsulfinylbutanoyl)amino]-1-oxo-3-(2,4,6-trimethylphenyl)propan-2-yl]amino]hexanoate;hydrochloride (PubChem CID 70413820) has the molecular formula C37H56ClN5O8S and a molecular weight of 766.40 g/mol. Its IUPAC name is methyl 6-[[2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]-[(2S)-1-[(2-amino-4-methylsulfinylbutanoyl)amino]-1-oxo-3-(2,4,6-trimethylphenyl)propan-2-yl]amino]hexanoate;hydrochloride.

Molecular Properties

• Compound Name: methyl 6-[[2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]-[(2S)-1-[(2-amino-4-methylsulfinylbutanoyl)amino]-1-oxo-3-(2,4,6-trimethylphenyl)propan-2-yl]amino]hexanoate;hydrochloride
• PubChem CID: 70413820
• Molecular Formula: C37H56ClN5O8S
• Molecular Weight: 766.40 g/mol
• Exact Mass: 765.35
• IUPAC Name: methyl 6-[[2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]-[(2S)-1-[(2-amino-4-methylsulfinylbutanoyl)amino]-1-oxo-3-(2,4,6-trimethylphenyl)propan-2-yl]amino]hexanoate;hydrochloride
• SMILES: COC(=O)CCCCCN(C(=O)CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)[C@@H](Cc1c(C)cc(C)cc1C)C(=O)NC(=O)C(N)CCS(C)=O.Cl
• InChI: InChI=1S/C37H55N5O8S.ClH/c1-22-15-23(2)29(24(3)16-22)20-32(37(48)41-36(47)30(38)12-14-51(7)49)42(13-10-8-9-11-34(45)50-6)33(44)21-40-35(46)31(39)19-28-25(4)17-27(43)18-26(28)5;/h15-18,30-32,43H,8-14,19-21,38-39H2,1-7H3,(H,40,46)(H,41,47,48);1H/t30?,31-,32-,51?;/m0./s1
• InChIKey: AWPXBUPHVMCEIF-MURNWHARSA-N
• XLogP: 2.25
• TPSA: 211.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	766.40
LogP ≤ 5	2.25
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-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]-[(2S)-1-[(2-amino-4-methylsulfinylbutanoyl)amino]-1-oxo-3-(2,4,6-trimethylphenyl)propan-2-yl]amino]hexanoate;hydrochloride?

The IUPAC name of methyl 6-[[2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]-[(2S)-1-[(2-amino-4-methylsulfinylbutanoyl)amino]-1-oxo-3-(2,4,6-trimethylphenyl)propan-2-yl]amino]hexanoate;hydrochloride (CID 70413820) is methyl 6-[[2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]-[(2S)-1-[(2-amino-4-methylsulfinylbutanoyl)amino]-1-oxo-3-(2,4,6-trimethylphenyl)propan-2-yl]amino]hexanoate;hydrochloride.

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

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

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

The InChIKey is AWPXBUPHVMCEIF-MURNWHARSA-N. The full InChI is InChI=1S/C37H55N5O8S.ClH/c1-22-15-23(2)29(24(3)16-22)20-32(37(48)41-36(47)30(38)12-14-51(7)49)42(13-10-8-9-11-34(45)50-6)33(44)21-40-35(46)31(39)19-28-25(4)17-27(43)18-26(28)5;/h15-18,30-32,43H,8-14,19-21,38-39H2,1-7H3,(H,40,46)(H,41,47,48);1H/t30?,31-,32-,51?;/m0./s1.

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

methyl 6-[[2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]-[(2S)-1-[(2-amino-4-methylsulfinylbutanoyl)amino]-1-oxo-3-(2,4,6-trimethylphenyl)propan-2-yl]amino]hexanoate;hydrochloride has a molecular weight of 766.40 g/mol, XLogP of 2.25, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]acetyl]-[(2S)-1-[(2-amino-4-methylsulfinylbutanoyl)amino]-1-oxo-3-(2,4,6-trimethylphenyl)propan-2-yl]amino]hexanoate;hydrochloride is sourced from PubChem (CID 70413820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).