[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-6-oxohexyl]-trimethylazanium

C36H72N13O11+ — CID 78224976

IUPAC[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-6-oxohexyl]-trimethylazanium
SMILESC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)N)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C36H71N13O11/c1-20(43-34(58)28(21(2)51)48-33(57)25(14-15-27(39)52)45-30(54)22(38)11-6-8-16-37)29(53)44-24(13-10-17-42-36(40)41)31(55)46-23(12-7-9-18-49(3,4)5)32(56)47-26(19-50)35(59)60/h20-26,28,36,42,50-51H,6-19,37-38,40-41H2,1-5H3,(H8-,39,43,44,45,46,47,48,52,53,54,55,56,57,58,59,60)/p+1/t20-,21+,22-,23-,24-,25-,26-,28-/m0/s1
InChIKeySLFJOZYBTDJRPP-UNRDKQAASA-O
MW863.05 g/mol
LogP-6.46
Rot. Bonds32

About [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-6-oxohexyl]-trimethylazanium

[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-6-oxohexyl]-trimethylazanium (PubChem CID 78224976) has the molecular formula C36H72N13O11+ and a molecular weight of 863.05 g/mol. Its IUPAC name is [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-6-oxohexyl]-trimethylazanium.

Molecular Properties

Compound Name[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-6-oxohexyl]-trimethylazanium
PubChem CID78224976
Molecular FormulaC36H72N13O11+
Molecular Weight863.05 g/mol
Exact Mass862.55
IUPAC Name[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-6-oxohexyl]-trimethylazanium
SMILESC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)N)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C36H71N13O11/c1-20(43-34(58)28(21(2)51)48-33(57)25(14-15-27(39)52)45-30(54)22(38)11-6-8-16-37)29(53)44-24(13-10-17-42-36(40)41)31(55)46-23(12-7-9-18-49(3,4)5)32(56)47-26(19-50)35(59)60/h20-26,28,36,42,50-51H,6-19,37-38,40-41H2,1-5H3,(H8-,39,43,44,45,46,47,48,52,53,54,55,56,57,58,59,60)/p+1/t20-,21+,22-,23-,24-,25-,26-,28-/m0/s1
InChIKeySLFJOZYBTDJRPP-UNRDKQAASA-O
XLogP-6.46
TPSA411.56 Ų
H-Bond Donors15
H-Bond Acceptors15
Rotatable Bonds32
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.05
LogP ≤ 5-6.46
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-6-oxohexyl]-trimethylazanium with MolForge

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Launch Full Analysis

Related Compounds

[(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
2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
CID 18305006
6-amino-2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
CID 18305017
(3S)-3-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid
CID 24856953
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-5-oxopentanoic acid
CID 86279448
2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 18308699
(4S)-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
CID 56962708
2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 18302637
2-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 18302558
5-amino-2-[[5-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 18302451
(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 145456786
[(5S)-6-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-azaniumyl-1-[[(2S)-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-6-azaniumyl-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylamino)-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-azaniumylpropanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-6-oxohexyl]-trimethylazanium
CID 78224724

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-6-oxohexyl]-trimethylazanium?
The IUPAC name of [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-6-oxohexyl]-trimethylazanium (CID 78224976) is [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-6-oxohexyl]-trimethylazanium.
What is the SMILES notation for [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-6-oxohexyl]-trimethylazanium?
The canonical SMILES for [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-6-oxohexyl]-trimethylazanium is C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)N)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-6-oxohexyl]-trimethylazanium?
The InChIKey is SLFJOZYBTDJRPP-UNRDKQAASA-O. The full InChI is InChI=1S/C36H71N13O11/c1-20(43-34(58)28(21(2)51)48-33(57)25(14-15-27(39)52)45-30(54)22(38)11-6-8-16-37)29(53)44-24(13-10-17-42-36(40)41)31(55)46-23(12-7-9-18-49(3,4)5)32(56)47-26(19-50)35(59)60/h20-26,28,36,42,50-51H,6-19,37-38,40-41H2,1-5H3,(H8-,39,43,44,45,46,47,48,52,53,54,55,56,57,58,59,60)/p+1/t20-,21+,22-,23-,24-,25-,26-,28-/m0/s1.
What are the key properties of [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-6-oxohexyl]-trimethylazanium?
[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-6-oxohexyl]-trimethylazanium has a molecular weight of 863.05 g/mol, XLogP of -6.46, 32 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-6-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-6-oxohexyl]-trimethylazanium is sourced from PubChem (CID 78224976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).