[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium

C42H81N14O10+ — CID 155803926

About [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium

[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium (PubChem CID 155803926) has the molecular formula C42H81N14O10+ and a molecular weight of 942.20 g/mol. Its IUPAC name is [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium.

Molecular Properties

• Compound Name: [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium
• PubChem CID: 155803926
• Molecular Formula: C42H81N14O10+
• Molecular Weight: 942.20 g/mol
• Exact Mass: 941.63
• IUPAC Name: [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium
• SMILES: CNC(=O)[C@H](C)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(C)=O)[C@@H](C)O)C(C)C
• InChI: InChI=1S/C42H80N14O10/c1-23(2)32(54-39(64)30(17-12-14-20-43)53-41(66)33(27(6)57)55-36(61)25(4)48-28(7)58)40(65)50-26(5)35(60)51-31(19-16-21-47-42(44)45)38(63)52-29(18-13-15-22-56(9,10)11)37(62)49-24(3)34(59)46-8/h23-27,29-33,57H,12-22,43H2,1-11H3,(H12-,44,45,46,47,48,49,50,51,52,53,54,55,58,59,60,61,62,63,64,65,66)/p+1/t24-,25-,26-,27+,29-,30-,31-,32-,33-/m0/s1
• InChIKey: OVBAKPSTYFAZTM-MWCOULGLSA-O
• XLogP: -4.21
• TPSA: 372.55 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.20
LogP ≤ 5	-4.21
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium?

The IUPAC name of [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium (CID 155803926) is [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium.

What is the SMILES notation for [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium?

The canonical SMILES for [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium is CNC(=O)[C@H](C)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(C)=O)[C@@H](C)O)C(C)C.

What is the InChIKey of [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium?

The InChIKey is OVBAKPSTYFAZTM-MWCOULGLSA-O. The full InChI is InChI=1S/C42H80N14O10/c1-23(2)32(54-39(64)30(17-12-14-20-43)53-41(66)33(27(6)57)55-36(61)25(4)48-28(7)58)40(65)50-26(5)35(60)51-31(19-16-21-47-42(44)45)38(63)52-29(18-13-15-22-56(9,10)11)37(62)49-24(3)34(59)46-8/h23-27,29-33,57H,12-22,43H2,1-11H3,(H12-,44,45,46,47,48,49,50,51,52,53,54,55,58,59,60,61,62,63,64,65,66)/p+1/t24-,25-,26-,27+,29-,30-,31-,32-,33-/m0/s1.

What are the key properties of [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium?

[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium has a molecular weight of 942.20 g/mol, XLogP of -4.21, 31 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium is sourced from PubChem (CID 155803926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).