methyl 8-[[2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]octanoate;hydrate;hydrochloride

C36H56ClN5O8S — CID 70415192

About methyl 8-[[2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]octanoate;hydrate;hydrochloride

methyl 8-[[2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]octanoate;hydrate;hydrochloride (PubChem CID 70415192) has the molecular formula C36H56ClN5O8S and a molecular weight of 754.39 g/mol. Its IUPAC name is methyl 8-[[2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]octanoate;hydrate;hydrochloride.

Molecular Properties

• Compound Name: methyl 8-[[2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]octanoate;hydrate;hydrochloride
• PubChem CID: 70415192
• Molecular Formula: C36H56ClN5O8S
• Molecular Weight: 754.39 g/mol
• Exact Mass: 753.35
• IUPAC Name: methyl 8-[[2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]octanoate;hydrate;hydrochloride
• SMILES: COC(=O)CCCCCCCN(C(=O)CNC(=O)[C@@H](CCSC)NC(=O)[C@H](N)Cc1c(C)cc(O)cc1C)[C@@H](Cc1ccccc1)C(N)=O.Cl.O
• InChI: InChI=1S/C36H53N5O7S.ClH.H2O/c1-24-19-27(42)20-25(2)28(24)22-29(37)35(46)40-30(16-18-49-4)36(47)39-23-32(43)41(17-12-7-5-6-11-15-33(44)48-3)31(34(38)45)21-26-13-9-8-10-14-26;;/h8-10,13-14,19-20,29-31,42H,5-7,11-12,15-18,21-23,37H2,1-4H3,(H2,38,45)(H,39,47)(H,40,46);1H;1H2/t29-,30-,31+;;/m1../s1
• InChIKey: GBHSDHGIKLAMJC-ZBSPSTNNSA-N
• XLogP: 2.27
• TPSA: 225.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	754.39
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 8-[[2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]octanoate;hydrate;hydrochloride?

The IUPAC name of methyl 8-[[2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]octanoate;hydrate;hydrochloride (CID 70415192) is methyl 8-[[2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]octanoate;hydrate;hydrochloride.

What is the SMILES notation for methyl 8-[[2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]octanoate;hydrate;hydrochloride?

The canonical SMILES for methyl 8-[[2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]octanoate;hydrate;hydrochloride is COC(=O)CCCCCCCN(C(=O)CNC(=O)[C@@H](CCSC)NC(=O)[C@H](N)Cc1c(C)cc(O)cc1C)[C@@H](Cc1ccccc1)C(N)=O.Cl.O.

What is the InChIKey of methyl 8-[[2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]octanoate;hydrate;hydrochloride?

The InChIKey is GBHSDHGIKLAMJC-ZBSPSTNNSA-N. The full InChI is InChI=1S/C36H53N5O7S.ClH.H2O/c1-24-19-27(42)20-25(2)28(24)22-29(37)35(46)40-30(16-18-49-4)36(47)39-23-32(43)41(17-12-7-5-6-11-15-33(44)48-3)31(34(38)45)21-26-13-9-8-10-14-26;;/h8-10,13-14,19-20,29-31,42H,5-7,11-12,15-18,21-23,37H2,1-4H3,(H2,38,45)(H,39,47)(H,40,46);1H;1H2/t29-,30-,31+;;/m1../s1.

What are the key properties of methyl 8-[[2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]octanoate;hydrate;hydrochloride?

methyl 8-[[2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]octanoate;hydrate;hydrochloride has a molecular weight of 754.39 g/mol, XLogP of 2.27, 22 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 8-[[2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]octanoate;hydrate;hydrochloride is sourced from PubChem (CID 70415192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).