methyl 7-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]heptanoate;hydrate;hydrochloride

C35H54ClN5O8S — CID 70413808

About methyl 7-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]heptanoate;hydrate;hydrochloride

methyl 7-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]heptanoate;hydrate;hydrochloride (PubChem CID 70413808) has the molecular formula C35H54ClN5O8S and a molecular weight of 740.36 g/mol. Its IUPAC name is methyl 7-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]heptanoate;hydrate;hydrochloride.

Molecular Properties

• Compound Name: methyl 7-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]heptanoate;hydrate;hydrochloride
• PubChem CID: 70413808
• Molecular Formula: C35H54ClN5O8S
• Molecular Weight: 740.36 g/mol
• Exact Mass: 739.34
• IUPAC Name: methyl 7-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]heptanoate;hydrate;hydrochloride
• SMILES: COC(=O)CCCCCCN(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/C35H51N5O7S.ClH.H2O/c1-23-18-26(41)19-24(2)27(23)21-28(36)34(45)39-29(15-17-48-4)35(46)38-22-31(42)40(16-11-6-5-10-14-32(43)47-3)30(33(37)44)20-25-12-8-7-9-13-25;;/h7-9,12-13,18-19,28-30,41H,5-6,10-11,14-17,20-22,36H2,1-4H3,(H2,37,44)(H,38,46)(H,39,45);1H;1H2/t28-,29+,30-;;/m0../s1
• InChIKey: PSQWIISGVYOCMG-XTNWFAMTSA-N
• XLogP: 1.88
• TPSA: 225.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	740.36
LogP ≤ 5	1.88
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 7-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]heptanoate;hydrate;hydrochloride?

The IUPAC name of methyl 7-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]heptanoate;hydrate;hydrochloride (CID 70413808) is methyl 7-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]heptanoate;hydrate;hydrochloride.

What is the SMILES notation for methyl 7-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]heptanoate;hydrate;hydrochloride?

The canonical SMILES for methyl 7-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]heptanoate;hydrate;hydrochloride is COC(=O)CCCCCCN(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 7-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]heptanoate;hydrate;hydrochloride?

The InChIKey is PSQWIISGVYOCMG-XTNWFAMTSA-N. The full InChI is InChI=1S/C35H51N5O7S.ClH.H2O/c1-23-18-26(41)19-24(2)27(23)21-28(36)34(45)39-29(15-17-48-4)35(46)38-22-31(42)40(16-11-6-5-10-14-32(43)47-3)30(33(37)44)20-25-12-8-7-9-13-25;;/h7-9,12-13,18-19,28-30,41H,5-6,10-11,14-17,20-22,36H2,1-4H3,(H2,37,44)(H,38,46)(H,39,45);1H;1H2/t28-,29+,30-;;/m0../s1.

What are the key properties of methyl 7-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]heptanoate;hydrate;hydrochloride?

methyl 7-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]heptanoate;hydrate;hydrochloride has a molecular weight of 740.36 g/mol, XLogP of 1.88, 21 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]heptanoate;hydrate;hydrochloride is sourced from PubChem (CID 70413808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).