[(5S)-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-2-(benzylamino)propanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexyl]-trimethylazanium

C28H49N6O5+ — CID 90655622

IUPAC[(5S)-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-2-(benzylamino)propanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexyl]-trimethylazanium
SMILESCC(C)C[C@H](NC(=O)[C@H](C)NCc1ccccc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIInChI=1S/C28H48N6O5/c1-19(2)16-23(32-26(37)20(3)30-17-21-12-8-7-9-13-21)28(39)31-22(14-10-11-15-34(4,5)6)27(38)33-24(18-35)25(29)36/h7-9,12-13,19-20,22-24,30,35H,10-11,14-18H2,1-6H3,(H4-,29,31,32,33,36,37,38,39)/p+1/t20-,22-,23-,24-/m0/s1
InChIKeyFIJMGIYSTZOPHI-BIHRQFPBSA-O
MW549.74 g/mol
LogP0.02
Rot. Bonds18

About [(5S)-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-2-(benzylamino)propanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexyl]-trimethylazanium

[(5S)-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-2-(benzylamino)propanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexyl]-trimethylazanium (PubChem CID 90655622) has the molecular formula C28H49N6O5+ and a molecular weight of 549.74 g/mol. Its IUPAC name is [(5S)-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-2-(benzylamino)propanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexyl]-trimethylazanium.

Molecular Properties

Compound Name[(5S)-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-2-(benzylamino)propanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexyl]-trimethylazanium
PubChem CID90655622
Molecular FormulaC28H49N6O5+
Molecular Weight549.74 g/mol
Exact Mass549.38
IUPAC Name[(5S)-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-2-(benzylamino)propanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexyl]-trimethylazanium
SMILESCC(C)C[C@H](NC(=O)[C@H](C)NCc1ccccc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIInChI=1S/C28H48N6O5/c1-19(2)16-23(32-26(37)20(3)30-17-21-12-8-7-9-13-21)28(39)31-22(14-10-11-15-34(4,5)6)27(38)33-24(18-35)25(29)36/h7-9,12-13,19-20,22-24,30,35H,10-11,14-18H2,1-6H3,(H4-,29,31,32,33,36,37,38,39)/p+1/t20-,22-,23-,24-/m0/s1
InChIKeyFIJMGIYSTZOPHI-BIHRQFPBSA-O
XLogP0.02
TPSA162.65 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.74
LogP ≤ 50.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5S)-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-2-(benzylamino)propanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexyl]-trimethylazanium?
The IUPAC name of [(5S)-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-2-(benzylamino)propanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexyl]-trimethylazanium (CID 90655622) is [(5S)-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-2-(benzylamino)propanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexyl]-trimethylazanium.
What is the SMILES notation for [(5S)-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-2-(benzylamino)propanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexyl]-trimethylazanium?
The canonical SMILES for [(5S)-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-2-(benzylamino)propanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexyl]-trimethylazanium is CC(C)C[C@H](NC(=O)[C@H](C)NCc1ccccc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O.
What is the InChIKey of [(5S)-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-2-(benzylamino)propanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexyl]-trimethylazanium?
The InChIKey is FIJMGIYSTZOPHI-BIHRQFPBSA-O. The full InChI is InChI=1S/C28H48N6O5/c1-19(2)16-23(32-26(37)20(3)30-17-21-12-8-7-9-13-21)28(39)31-22(14-10-11-15-34(4,5)6)27(38)33-24(18-35)25(29)36/h7-9,12-13,19-20,22-24,30,35H,10-11,14-18H2,1-6H3,(H4-,29,31,32,33,36,37,38,39)/p+1/t20-,22-,23-,24-/m0/s1.
What are the key properties of [(5S)-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-2-(benzylamino)propanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexyl]-trimethylazanium?
[(5S)-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-2-(benzylamino)propanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexyl]-trimethylazanium has a molecular weight of 549.74 g/mol, XLogP of 0.02, 18 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-6-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-2-(benzylamino)propanoyl]amino]-4-methylpentanoyl]amino]-6-oxohexyl]-trimethylazanium is sourced from PubChem (CID 90655622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).