methyl 6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-[2-[[(2R)-2-[[(2S)-2-(ethylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate

C34H49N5O7S — CID 54195433

About methyl 6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-[2-[[(2R)-2-[[(2S)-2-(ethylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate

methyl 6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-[2-[[(2R)-2-[[(2S)-2-(ethylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate (PubChem CID 54195433) has the molecular formula C34H49N5O7S and a molecular weight of 671.86 g/mol. Its IUPAC name is methyl 6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-[2-[[(2R)-2-[[(2S)-2-(ethylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate.

Molecular Properties

• Compound Name: methyl 6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-[2-[[(2R)-2-[[(2S)-2-(ethylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate
• PubChem CID: 54195433
• Molecular Formula: C34H49N5O7S
• Molecular Weight: 671.86 g/mol
• Exact Mass: 671.34
• IUPAC Name: methyl 6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-[2-[[(2R)-2-[[(2S)-2-(ethylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate
• SMILES: CCN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCSC)C(=O)NCC(=O)N(CCCCCC(=O)OC)[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C34H49N5O7S/c1-4-36-28(21-25-14-16-26(40)17-15-25)34(45)38-27(18-20-47-3)33(44)37-23-30(41)39(19-10-6-9-13-31(42)46-2)29(32(35)43)22-24-11-7-5-8-12-24/h5,7-8,11-12,14-17,27-29,36,40H,4,6,9-10,13,18-23H2,1-3H3,(H2,35,43)(H,37,44)(H,38,45)/t27-,28+,29+/m1/s1
• InChIKey: PLLYEFGYRCXYCY-ULNSLHSMSA-N
• XLogP: 1.93
• TPSA: 180.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.86
LogP ≤ 5	1.93
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 6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-[2-[[(2R)-2-[[(2S)-2-(ethylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate?

The IUPAC name of methyl 6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-[2-[[(2R)-2-[[(2S)-2-(ethylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate (CID 54195433) is methyl 6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-[2-[[(2R)-2-[[(2S)-2-(ethylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate.

What is the SMILES notation for methyl 6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-[2-[[(2R)-2-[[(2S)-2-(ethylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate?

The canonical SMILES for methyl 6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-[2-[[(2R)-2-[[(2S)-2-(ethylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate is CCN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCSC)C(=O)NCC(=O)N(CCCCCC(=O)OC)[C@@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of methyl 6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-[2-[[(2R)-2-[[(2S)-2-(ethylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate?

The InChIKey is PLLYEFGYRCXYCY-ULNSLHSMSA-N. The full InChI is InChI=1S/C34H49N5O7S/c1-4-36-28(21-25-14-16-26(40)17-15-25)34(45)38-27(18-20-47-3)33(44)37-23-30(41)39(19-10-6-9-13-31(42)46-2)29(32(35)43)22-24-11-7-5-8-12-24/h5,7-8,11-12,14-17,27-29,36,40H,4,6,9-10,13,18-23H2,1-3H3,(H2,35,43)(H,37,44)(H,38,45)/t27-,28+,29+/m1/s1.

What are the key properties of methyl 6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-[2-[[(2R)-2-[[(2S)-2-(ethylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate?

methyl 6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-[2-[[(2R)-2-[[(2S)-2-(ethylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate has a molecular weight of 671.86 g/mol, XLogP of 1.93, 22 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-[2-[[(2R)-2-[[(2S)-2-(ethylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate is sourced from PubChem (CID 54195433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).