methyl 7-[[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]heptanoate

C35H51N5O8S — CID 70414984

About methyl 7-[[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]heptanoate

methyl 7-[[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]heptanoate (PubChem CID 70414984) has the molecular formula C35H51N5O8S and a molecular weight of 701.89 g/mol. Its IUPAC name is methyl 7-[[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]heptanoate.

Molecular Properties

• Compound Name: methyl 7-[[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]heptanoate
• PubChem CID: 70414984
• Molecular Formula: C35H51N5O8S
• Molecular Weight: 701.89 g/mol
• Exact Mass: 701.35
• IUPAC Name: methyl 7-[[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]heptanoate
• SMILES: COC(=O)CCCCCCN(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/C35H51N5O8S/c1-23-18-26(41)19-24(2)27(23)21-29(37)33(44)38-22-31(42)40(16-11-6-5-10-14-32(43)48-3)30(20-25-12-8-7-9-13-25)35(46)39-34(45)28(36)15-17-49(4)47/h7-9,12-13,18-19,28-30,41H,5-6,10-11,14-17,20-22,36-37H2,1-4H3,(H,38,44)(H,39,45,46)/t28?,29-,30+,49?/m1/s1
• InChIKey: SLKPVYIIUGHXMN-AAANLHPXSA-N
• XLogP: 1.30
• TPSA: 211.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.89
LogP ≤ 5	1.30
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 7-[[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]heptanoate?

The IUPAC name of methyl 7-[[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]heptanoate (CID 70414984) is methyl 7-[[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]heptanoate.

What is the SMILES notation for methyl 7-[[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]heptanoate?

The canonical SMILES for methyl 7-[[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]heptanoate is COC(=O)CCCCCCN(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 7-[[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]heptanoate?

The InChIKey is SLKPVYIIUGHXMN-AAANLHPXSA-N. The full InChI is InChI=1S/C35H51N5O8S/c1-23-18-26(41)19-24(2)27(23)21-29(37)33(44)38-22-31(42)40(16-11-6-5-10-14-32(43)48-3)30(20-25-12-8-7-9-13-25)35(46)39-34(45)28(36)15-17-49(4)47/h7-9,12-13,18-19,28-30,41H,5-6,10-11,14-17,20-22,36-37H2,1-4H3,(H,38,44)(H,39,45,46)/t28?,29-,30+,49?/m1/s1.

What are the key properties of methyl 7-[[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]heptanoate?

methyl 7-[[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]heptanoate has a molecular weight of 701.89 g/mol, XLogP of 1.30, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[[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]heptanoate is sourced from PubChem (CID 70414984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).