[(5S)-6-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-oxohexyl]-trimethylazanium

C32H54N7O6+ — CID 123132930

IUPAC[(5S)-6-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-oxohexyl]-trimethylazanium
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1)C(N)=O
InChIInChI=1S/C32H53N7O6/c1-21(2)18-25(28(33)41)36-31(44)26(19-22-12-7-6-8-13-22)37-30(43)24(14-9-10-17-39(3,4)5)35-32(45)27(20-40)38-29(42)23-15-11-16-34-23/h6-8,12-13,21,23-27,34,40H,9-11,14-20H2,1-5H3,(H5-,33,35,36,37,38,41,42,43,44,45)/p+1/t23-,24-,25-,26-,27-/m0/s1
InChIKeyZZEFIZCWHLCWRV-IRGGMKSGSA-O
MW632.83 g/mol
LogP-0.68
Rot. Bonds19

About [(5S)-6-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-oxohexyl]-trimethylazanium

[(5S)-6-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-oxohexyl]-trimethylazanium (PubChem CID 123132930) has the molecular formula C32H54N7O6+ and a molecular weight of 632.83 g/mol. Its IUPAC name is [(5S)-6-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-oxohexyl]-trimethylazanium.

Molecular Properties

Compound Name[(5S)-6-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-oxohexyl]-trimethylazanium
PubChem CID123132930
Molecular FormulaC32H54N7O6+
Molecular Weight632.83 g/mol
Exact Mass632.41
IUPAC Name[(5S)-6-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-oxohexyl]-trimethylazanium
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1)C(N)=O
InChIInChI=1S/C32H53N7O6/c1-21(2)18-25(28(33)41)36-31(44)26(19-22-12-7-6-8-13-22)37-30(43)24(14-9-10-17-39(3,4)5)35-32(45)27(20-40)38-29(42)23-15-11-16-34-23/h6-8,12-13,21,23-27,34,40H,9-11,14-20H2,1-5H3,(H5-,33,35,36,37,38,41,42,43,44,45)/p+1/t23-,24-,25-,26-,27-/m0/s1
InChIKeyZZEFIZCWHLCWRV-IRGGMKSGSA-O
XLogP-0.68
TPSA191.75 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.83
LogP ≤ 5-0.68
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(5S)-6-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-oxohexyl]-trimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S)-6-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-oxohexyl]-trimethylazanium?
The IUPAC name of [(5S)-6-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-oxohexyl]-trimethylazanium (CID 123132930) is [(5S)-6-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-oxohexyl]-trimethylazanium.
What is the SMILES notation for [(5S)-6-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-oxohexyl]-trimethylazanium?
The canonical SMILES for [(5S)-6-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-oxohexyl]-trimethylazanium is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1)C(N)=O.
What is the InChIKey of [(5S)-6-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-oxohexyl]-trimethylazanium?
The InChIKey is ZZEFIZCWHLCWRV-IRGGMKSGSA-O. The full InChI is InChI=1S/C32H53N7O6/c1-21(2)18-25(28(33)41)36-31(44)26(19-22-12-7-6-8-13-22)37-30(43)24(14-9-10-17-39(3,4)5)35-32(45)27(20-40)38-29(42)23-15-11-16-34-23/h6-8,12-13,21,23-27,34,40H,9-11,14-20H2,1-5H3,(H5-,33,35,36,37,38,41,42,43,44,45)/p+1/t23-,24-,25-,26-,27-/m0/s1.
What are the key properties of [(5S)-6-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-oxohexyl]-trimethylazanium?
[(5S)-6-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-oxohexyl]-trimethylazanium has a molecular weight of 632.83 g/mol, XLogP of -0.68, 19 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-6-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-oxohexyl]-trimethylazanium is sourced from PubChem (CID 123132930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).