[8-[2-[[8-[2-[(2-amino-5-azaniumylpentanoyl)amino]ethyldisulfanyl]-2-methyl-5-oxooctanoyl]amino]ethyldisulfanyl]-1-azaniumyl-5-oxooctan-4-yl]azanium

C26H55N6O4S4+3 — CID 58052089

IUPAC[8-[2-[[8-[2-[(2-amino-5-azaniumylpentanoyl)amino]ethyldisulfanyl]-2-methyl-5-oxooctanoyl]amino]ethyldisulfanyl]-1-azaniumyl-5-oxooctan-4-yl]azanium
SMILESCC(CCC(=O)CCCSSCCNC(=O)C(N)CCC[NH3+])C(=O)NCCSSCCCC(=O)C([NH3+])CCC[NH3+]
InChIInChI=1S/C26H52N6O4S4/c1-20(25(35)31-14-18-39-38-17-5-9-24(34)22(29)7-2-12-27)10-11-21(33)6-4-16-37-40-19-15-32-26(36)23(30)8-3-13-28/h20,22-23H,2-19,27-30H2,1H3,(H,31,35)(H,32,36)/p+3
InChIKeyHDTOLEIBERVIJD-UHFFFAOYSA-Q
MW644.03 g/mol
LogP0.08
Rot. Bonds28

About [8-[2-[[8-[2-[(2-amino-5-azaniumylpentanoyl)amino]ethyldisulfanyl]-2-methyl-5-oxooctanoyl]amino]ethyldisulfanyl]-1-azaniumyl-5-oxooctan-4-yl]azanium

[8-[2-[[8-[2-[(2-amino-5-azaniumylpentanoyl)amino]ethyldisulfanyl]-2-methyl-5-oxooctanoyl]amino]ethyldisulfanyl]-1-azaniumyl-5-oxooctan-4-yl]azanium (PubChem CID 58052089) has the molecular formula C26H55N6O4S4+3 and a molecular weight of 644.03 g/mol. Its IUPAC name is [8-[2-[[8-[2-[(2-amino-5-azaniumylpentanoyl)amino]ethyldisulfanyl]-2-methyl-5-oxooctanoyl]amino]ethyldisulfanyl]-1-azaniumyl-5-oxooctan-4-yl]azanium.

Molecular Properties

Compound Name[8-[2-[[8-[2-[(2-amino-5-azaniumylpentanoyl)amino]ethyldisulfanyl]-2-methyl-5-oxooctanoyl]amino]ethyldisulfanyl]-1-azaniumyl-5-oxooctan-4-yl]azanium
PubChem CID58052089
Molecular FormulaC26H55N6O4S4+3
Molecular Weight644.03 g/mol
Exact Mass643.32
IUPAC Name[8-[2-[[8-[2-[(2-amino-5-azaniumylpentanoyl)amino]ethyldisulfanyl]-2-methyl-5-oxooctanoyl]amino]ethyldisulfanyl]-1-azaniumyl-5-oxooctan-4-yl]azanium
SMILESCC(CCC(=O)CCCSSCCNC(=O)C(N)CCC[NH3+])C(=O)NCCSSCCCC(=O)C([NH3+])CCC[NH3+]
InChIInChI=1S/C26H52N6O4S4/c1-20(25(35)31-14-18-39-38-17-5-9-24(34)22(29)7-2-12-27)10-11-21(33)6-4-16-37-40-19-15-32-26(36)23(30)8-3-13-28/h20,22-23H,2-19,27-30H2,1H3,(H,31,35)(H,32,36)/p+3
InChIKeyHDTOLEIBERVIJD-UHFFFAOYSA-Q
XLogP0.08
TPSA201.28 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.03
LogP ≤ 50.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [8-[2-[[8-[2-[(2-amino-5-azaniumylpentanoyl)amino]ethyldisulfanyl]-2-methyl-5-oxooctanoyl]amino]ethyldisulfanyl]-1-azaniumyl-5-oxooctan-4-yl]azanium with MolForge

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Launch Full Analysis

Related Compounds

2-amino-N-[2-[(5-amino-4-oxohexyl)disulfanyl]ethyl]propanamide
CID 162257220
(2S)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide
CID 18631474
2-amino-N-octadecyl-5-oxotetracosanamide
CID 161320557
(2R)-2-amino-N-[5-(methyldisulfanyl)pentyl]-6-(propan-2-ylamino)hexanamide
CID 175615257
(2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide
CID 63959512
(2S)-2-amino-6-[(2,5-diamino-5-oxopentanoyl)amino]hexanoic acid
CID 174585198
[6-amino-5-[8-[[2-[8-[[2-[8-[[2-[8-[[2-[8-[[2-[8-[(2-amino-6-azaniumylhexanoyl)amino]octanoylamino]-6-azaniumylhexanoyl]amino]octanoylamino]-6-azaniumylhexanoyl]amino]octanoylamino]-6-azaniumylhexanoyl]amino]octanoylamino]-6-azaniumylhexanoyl]amino]octanoylamino]-6-azaniumylhexanoyl]amino]octanoylamino]-6-oxohexyl]azanium
CID 71591884
(2S)-2,6-diamino-N-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethyl]hexanamide
CID 57079658
6-amino-2-methyl-N-propylheptanamide
CID 65292773
(2S)-2-amino-N-[2-(2-methylpropanoylamino)ethyl]hexanamide
CID 103831039
7-methyl-1-(propan-2-yldisulfanyl)octan-4-one
CID 157489450
(2S)-2-amino-N-(4-methylpentyl)-4-methylsulfanylbutanamide
CID 61158173

Frequently Asked Questions

What is the IUPAC name of [8-[2-[[8-[2-[(2-amino-5-azaniumylpentanoyl)amino]ethyldisulfanyl]-2-methyl-5-oxooctanoyl]amino]ethyldisulfanyl]-1-azaniumyl-5-oxooctan-4-yl]azanium?
The IUPAC name of [8-[2-[[8-[2-[(2-amino-5-azaniumylpentanoyl)amino]ethyldisulfanyl]-2-methyl-5-oxooctanoyl]amino]ethyldisulfanyl]-1-azaniumyl-5-oxooctan-4-yl]azanium (CID 58052089) is [8-[2-[[8-[2-[(2-amino-5-azaniumylpentanoyl)amino]ethyldisulfanyl]-2-methyl-5-oxooctanoyl]amino]ethyldisulfanyl]-1-azaniumyl-5-oxooctan-4-yl]azanium.
What is the SMILES notation for [8-[2-[[8-[2-[(2-amino-5-azaniumylpentanoyl)amino]ethyldisulfanyl]-2-methyl-5-oxooctanoyl]amino]ethyldisulfanyl]-1-azaniumyl-5-oxooctan-4-yl]azanium?
The canonical SMILES for [8-[2-[[8-[2-[(2-amino-5-azaniumylpentanoyl)amino]ethyldisulfanyl]-2-methyl-5-oxooctanoyl]amino]ethyldisulfanyl]-1-azaniumyl-5-oxooctan-4-yl]azanium is CC(CCC(=O)CCCSSCCNC(=O)C(N)CCC[NH3+])C(=O)NCCSSCCCC(=O)C([NH3+])CCC[NH3+].
What is the InChIKey of [8-[2-[[8-[2-[(2-amino-5-azaniumylpentanoyl)amino]ethyldisulfanyl]-2-methyl-5-oxooctanoyl]amino]ethyldisulfanyl]-1-azaniumyl-5-oxooctan-4-yl]azanium?
The InChIKey is HDTOLEIBERVIJD-UHFFFAOYSA-Q. The full InChI is InChI=1S/C26H52N6O4S4/c1-20(25(35)31-14-18-39-38-17-5-9-24(34)22(29)7-2-12-27)10-11-21(33)6-4-16-37-40-19-15-32-26(36)23(30)8-3-13-28/h20,22-23H,2-19,27-30H2,1H3,(H,31,35)(H,32,36)/p+3.
What are the key properties of [8-[2-[[8-[2-[(2-amino-5-azaniumylpentanoyl)amino]ethyldisulfanyl]-2-methyl-5-oxooctanoyl]amino]ethyldisulfanyl]-1-azaniumyl-5-oxooctan-4-yl]azanium?
[8-[2-[[8-[2-[(2-amino-5-azaniumylpentanoyl)amino]ethyldisulfanyl]-2-methyl-5-oxooctanoyl]amino]ethyldisulfanyl]-1-azaniumyl-5-oxooctan-4-yl]azanium has a molecular weight of 644.03 g/mol, XLogP of 0.08, 28 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[2-[[8-[2-[(2-amino-5-azaniumylpentanoyl)amino]ethyldisulfanyl]-2-methyl-5-oxooctanoyl]amino]ethyldisulfanyl]-1-azaniumyl-5-oxooctan-4-yl]azanium is sourced from PubChem (CID 58052089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).