[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-trimethylazanium

C92H159N22O15+ — CID 46900404

About [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-trimethylazanium

[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-trimethylazanium (PubChem CID 46900404) has the molecular formula C92H159N22O15+ and a molecular weight of 1813.42 g/mol. Its IUPAC name is [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-trimethylazanium.

Molecular Properties

• Compound Name: [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-trimethylazanium
• PubChem CID: 46900404
• Molecular Formula: C92H159N22O15+
• Molecular Weight: 1813.42 g/mol
• Exact Mass: 1812.23
• IUPAC Name: [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-trimethylazanium
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
• InChI: InChI=1S/C92H158N22O15/c1-17-59(12)78(90(127)100-53-75(115)101-60(13)80(117)111-76(57(8)9)92(129)110-72(49-56(6)7)86(123)105-69(41-27-32-46-114(14,15)16)84(121)112-77(58(10)11)91(128)106-70(79(98)116)47-54(2)3)113-85(122)68(40-26-31-45-96)102-82(119)66(38-24-29-43-94)103-88(125)73(50-61-33-19-18-20-34-61)109-87(124)71(48-55(4)5)108-83(120)67(39-25-30-44-95)104-89(126)74(107-81(118)64(97)36-23-28-42-93)51-62-52-99-65-37-22-21-35-63(62)65/h18-22,33-35,37,52,54-60,64,66-74,76-78,99H,17,23-32,36,38-51,53,93-97H2,1-16H3,(H15-,98,100,101,102,103,104,105,106,107,108,109,110,111,112,113,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129)/p+1/t59-,60-,64-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-,77-,78-/m0/s1
• InChIKey: WXJAMKJEWWZHBU-PIFCDUQRSA-O
• XLogP: 1.09
• TPSA: 596.38 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 20
• Rotatable Bonds: 64
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1813.42
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-trimethylazanium?

The IUPAC name of [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-trimethylazanium (CID 46900404) is [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-trimethylazanium.

What is the SMILES notation for [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-trimethylazanium?

The canonical SMILES for [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-trimethylazanium is CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C.

What is the InChIKey of [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-trimethylazanium?

The InChIKey is WXJAMKJEWWZHBU-PIFCDUQRSA-O. The full InChI is InChI=1S/C92H158N22O15/c1-17-59(12)78(90(127)100-53-75(115)101-60(13)80(117)111-76(57(8)9)92(129)110-72(49-56(6)7)86(123)105-69(41-27-32-46-114(14,15)16)84(121)112-77(58(10)11)91(128)106-70(79(98)116)47-54(2)3)113-85(122)68(40-26-31-45-96)102-82(119)66(38-24-29-43-94)103-88(125)73(50-61-33-19-18-20-34-61)109-87(124)71(48-55(4)5)108-83(120)67(39-25-30-44-95)104-89(126)74(107-81(118)64(97)36-23-28-42-93)51-62-52-99-65-37-22-21-35-63(62)65/h18-22,33-35,37,52,54-60,64,66-74,76-78,99H,17,23-32,36,38-51,53,93-97H2,1-16H3,(H15-,98,100,101,102,103,104,105,106,107,108,109,110,111,112,113,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129)/p+1/t59-,60-,64-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-,77-,78-/m0/s1.

What are the key properties of [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-trimethylazanium?

[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-trimethylazanium has a molecular weight of 1813.42 g/mol, XLogP of 1.09, 64 rotatable bonds, 21 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-6-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-trimethylazanium is sourced from PubChem (CID 46900404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).