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

C38H73N12O9+ — CID 155803930

IUPAC[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-(methylamino)-6-oxohexyl]-trimethylazanium
SMILESCCC[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)NC)C(C)C
InChIInChI=1S/C38H72N12O9/c1-12-16-26(47-37(59)30(24(6)51)49-32(54)22(4)43-25(7)52)35(57)48-29(21(2)3)36(58)44-23(5)31(53)45-28(18-15-19-42-38(39)40)34(56)46-27(33(55)41-8)17-13-14-20-50(9,10)11/h21-24,26-30,51H,12-20H2,1-11H3,(H11-,39,40,41,42,43,44,45,46,47,48,49,52,53,54,55,56,57,58,59)/p+1/t22-,23-,24+,26-,27-,28-,29-,30-/m0/s1
InChIKeyUQBYWYOIPFLBSV-MUHHEQDESA-O
MW842.08 g/mol
LogP-3.05
Rot. Bonds27

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

[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-(methylamino)-6-oxohexyl]-trimethylazanium (PubChem CID 155803930) has the molecular formula C38H73N12O9+ and a molecular weight of 842.08 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]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-(methylamino)-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]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-(methylamino)-6-oxohexyl]-trimethylazanium
PubChem CID155803930
Molecular FormulaC38H73N12O9+
Molecular Weight842.08 g/mol
Exact Mass841.56
IUPAC Name[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-(methylamino)-6-oxohexyl]-trimethylazanium
SMILESCCC[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)NC)C(C)C
InChIInChI=1S/C38H72N12O9/c1-12-16-26(47-37(59)30(24(6)51)49-32(54)22(4)43-25(7)52)35(57)48-29(21(2)3)36(58)44-23(5)31(53)45-28(18-15-19-42-38(39)40)34(56)46-27(33(55)41-8)17-13-14-20-50(9,10)11/h21-24,26-30,51H,12-20H2,1-11H3,(H11-,39,40,41,42,43,44,45,46,47,48,49,52,53,54,55,56,57,58,59)/p+1/t22-,23-,24+,26-,27-,28-,29-,30-/m0/s1
InChIKeyUQBYWYOIPFLBSV-MUHHEQDESA-O
XLogP-3.05
TPSA317.43 Ų
H-Bond Donors11
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.08
LogP ≤ 5-3.05
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1010

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'}

Analyze [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-(methylamino)-6-oxohexyl]-trimethylazanium with MolForge

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Related Compounds

[(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
[(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
(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[1-[[(2S)-5-(diaminomethylideneamino)-1-[4-(diaminomethylideneamino)butylamino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide
CID 58560066
[(5S)-6-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-6-oxohexyl]-trimethylazanium
CID 46870008
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-6-amino-N-[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
CID 162650319
(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 42610112
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid
CID 19941694
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
CID 18241250
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-6-amino-N-[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
CID 162667446
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-6-amino-N-[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
CID 162653535
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 19941676
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
CID 18238949

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]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-(methylamino)-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]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-(methylamino)-6-oxohexyl]-trimethylazanium (CID 155803930) is [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-(methylamino)-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]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-(methylamino)-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]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-(methylamino)-6-oxohexyl]-trimethylazanium is CCC[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)NC)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]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-(methylamino)-6-oxohexyl]-trimethylazanium?
The InChIKey is UQBYWYOIPFLBSV-MUHHEQDESA-O. The full InChI is InChI=1S/C38H72N12O9/c1-12-16-26(47-37(59)30(24(6)51)49-32(54)22(4)43-25(7)52)35(57)48-29(21(2)3)36(58)44-23(5)31(53)45-28(18-15-19-42-38(39)40)34(56)46-27(33(55)41-8)17-13-14-20-50(9,10)11/h21-24,26-30,51H,12-20H2,1-11H3,(H11-,39,40,41,42,43,44,45,46,47,48,49,52,53,54,55,56,57,58,59)/p+1/t22-,23-,24+,26-,27-,28-,29-,30-/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]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-(methylamino)-6-oxohexyl]-trimethylazanium?
[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-(methylamino)-6-oxohexyl]-trimethylazanium has a molecular weight of 842.08 g/mol, XLogP of -3.05, 27 rotatable bonds, 11 hydrogen bond donors, and 10 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]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-(methylamino)-6-oxohexyl]-trimethylazanium is sourced from PubChem (CID 155803930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).