[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-oxo-6-[[(2S)-1-oxopropan-2-yl]amino]hexyl]-trimethylazanium

C39H73N12O10+ — CID 155803932

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

[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-oxo-6-[[(2S)-1-oxopropan-2-yl]amino]hexyl]-trimethylazanium (PubChem CID 155803932) has the molecular formula C39H73N12O10+ and a molecular weight of 870.09 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]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-oxo-6-[[(2S)-1-oxopropan-2-yl]amino]hexyl]-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]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-oxo-6-[[(2S)-1-oxopropan-2-yl]amino]hexyl]-trimethylazanium
• PubChem CID: 155803932
• Molecular Formula: C39H73N12O10+
• Molecular Weight: 870.09 g/mol
• Exact Mass: 869.56
• IUPAC Name: [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-oxo-6-[[(2S)-1-oxopropan-2-yl]amino]hexyl]-trimethylazanium
• SMILES: CC[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(C)=O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](C)C=O)C(C)C
• InChI: InChI=1S/C39H72N12O10/c1-12-27(46-38(61)31(25(7)53)50-33(56)23(5)44-26(8)54)34(57)49-30(21(2)3)37(60)45-24(6)32(55)47-29(17-15-18-42-39(40)41)36(59)48-28(35(58)43-22(4)20-52)16-13-14-19-51(9,10)11/h20-25,27-31,53H,12-19H2,1-11H3,(H11-,40,41,42,43,44,45,46,47,48,49,50,54,55,56,57,58,59,60,61)/p+1/t22-,23-,24-,25+,27-,28-,29-,30-,31-/m0/s1
• InChIKey: PSYVFQWRESCXPG-GFWBNYDBSA-O
• XLogP: -3.48
• TPSA: 334.50 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.09
LogP ≤ 5	-3.48
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-oxo-6-[[(2S)-1-oxopropan-2-yl]amino]hexyl]-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]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-oxo-6-[[(2S)-1-oxopropan-2-yl]amino]hexyl]-trimethylazanium (CID 155803932) is [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-oxo-6-[[(2S)-1-oxopropan-2-yl]amino]hexyl]-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]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-oxo-6-[[(2S)-1-oxopropan-2-yl]amino]hexyl]-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]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-oxo-6-[[(2S)-1-oxopropan-2-yl]amino]hexyl]-trimethylazanium is CC[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(C)=O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](C)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]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-oxo-6-[[(2S)-1-oxopropan-2-yl]amino]hexyl]-trimethylazanium?

The InChIKey is PSYVFQWRESCXPG-GFWBNYDBSA-O. The full InChI is InChI=1S/C39H72N12O10/c1-12-27(46-38(61)31(25(7)53)50-33(56)23(5)44-26(8)54)34(57)49-30(21(2)3)37(60)45-24(6)32(55)47-29(17-15-18-42-39(40)41)36(59)48-28(35(58)43-22(4)20-52)16-13-14-19-51(9,10)11/h20-25,27-31,53H,12-19H2,1-11H3,(H11-,40,41,42,43,44,45,46,47,48,49,50,54,55,56,57,58,59,60,61)/p+1/t22-,23-,24-,25+,27-,28-,29-,30-,31-/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]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-oxo-6-[[(2S)-1-oxopropan-2-yl]amino]hexyl]-trimethylazanium?

[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-oxo-6-[[(2S)-1-oxopropan-2-yl]amino]hexyl]-trimethylazanium has a molecular weight of 870.09 g/mol, XLogP of -3.48, 28 rotatable bonds, 11 hydrogen bond donors, and 11 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]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-oxo-6-[[(2S)-1-oxopropan-2-yl]amino]hexyl]-trimethylazanium is sourced from PubChem (CID 155803932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).