N-[2-(2-aminoethyldisulfanyl)ethyl]-N'-[2-[2-[[5-[2-(2-aminoethyldisulfanyl)ethylamino]-5-oxopentanoyl]amino]ethyldisulfanyl]ethyl]pentanediamide;dihydrochloride

C22H46Cl2N6O4S6 — CID 90664806

IUPACN-[2-(2-aminoethyldisulfanyl)ethyl]-N'-[2-[2-[[5-[2-(2-aminoethyldisulfanyl)ethylamino]-5-oxopentanoyl]amino]ethyldisulfanyl]ethyl]pentanediamide;dihydrochloride
SMILESCl.Cl.NCCSSCCNC(=O)CCCC(=O)NCCSSCCNC(=O)CCCC(=O)NCCSSCCN
InChIInChI=1S/C22H44N6O4S6.2ClH/c23-7-13-33-35-15-9-25-19(29)3-1-5-21(31)27-11-17-37-38-18-12-28-22(32)6-2-4-20(30)26-10-16-36-34-14-8-24;;/h1-18,23-24H2,(H,25,29)(H,26,30)(H,27,31)(H,28,32);2*1H
InChIKeyFUPIGSUWEFWPRX-UHFFFAOYSA-N
MW721.96 g/mol
LogP2.70
Rot. Bonds27

About N-[2-(2-aminoethyldisulfanyl)ethyl]-N'-[2-[2-[[5-[2-(2-aminoethyldisulfanyl)ethylamino]-5-oxopentanoyl]amino]ethyldisulfanyl]ethyl]pentanediamide;dihydrochloride

N-[2-(2-aminoethyldisulfanyl)ethyl]-N'-[2-[2-[[5-[2-(2-aminoethyldisulfanyl)ethylamino]-5-oxopentanoyl]amino]ethyldisulfanyl]ethyl]pentanediamide;dihydrochloride (PubChem CID 90664806) has the molecular formula C22H46Cl2N6O4S6 and a molecular weight of 721.96 g/mol. Its IUPAC name is N-[2-(2-aminoethyldisulfanyl)ethyl]-N'-[2-[2-[[5-[2-(2-aminoethyldisulfanyl)ethylamino]-5-oxopentanoyl]amino]ethyldisulfanyl]ethyl]pentanediamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-(2-aminoethyldisulfanyl)ethyl]-N'-[2-[2-[[5-[2-(2-aminoethyldisulfanyl)ethylamino]-5-oxopentanoyl]amino]ethyldisulfanyl]ethyl]pentanediamide;dihydrochloride
PubChem CID90664806
Molecular FormulaC22H46Cl2N6O4S6
Molecular Weight721.96 g/mol
Exact Mass720.13
IUPAC NameN-[2-(2-aminoethyldisulfanyl)ethyl]-N'-[2-[2-[[5-[2-(2-aminoethyldisulfanyl)ethylamino]-5-oxopentanoyl]amino]ethyldisulfanyl]ethyl]pentanediamide;dihydrochloride
SMILESCl.Cl.NCCSSCCNC(=O)CCCC(=O)NCCSSCCNC(=O)CCCC(=O)NCCSSCCN
InChIInChI=1S/C22H44N6O4S6.2ClH/c23-7-13-33-35-15-9-25-19(29)3-1-5-21(31)27-11-17-37-38-18-12-28-22(32)6-2-4-20(30)26-10-16-36-34-14-8-24;;/h1-18,23-24H2,(H,25,29)(H,26,30)(H,27,31)(H,28,32);2*1H
InChIKeyFUPIGSUWEFWPRX-UHFFFAOYSA-N
XLogP2.70
TPSA168.44 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500721.96
LogP ≤ 52.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[2-(2-aminoethyldisulfanyl)ethyl]-N'-[2-[2-[[5-[2-(2-aminoethyldisulfanyl)ethylamino]-5-oxopentanoyl]amino]ethyldisulfanyl]ethyl]pentanediamide;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(2-aminoethyldisulfanyl)ethyl]-N'-[2-[2-[[5-[2-(2-aminoethyldisulfanyl)ethylamino]-5-oxopentanoyl]amino]ethyldisulfanyl]ethyl]pentanediamide
CID 56675271
N-[2-(2-aminoethyldisulfanyl)ethyl]-2-aminooxyacetamide
CID 87922080
N,N'-bis(7-aminoheptyl)pentanediamide
CID 86136288
N-[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]-4-hydroxy-3,3-dimethylbutanamide
CID 138497832
5-(2-aminoethylamino)-5-oxopentanoic acid;hydrochloride
CID 172550170
ethane;5-oxo-5-[2-(propyldisulfanyl)ethylamino]pentanoic acid
CID 144548033
N-[2-(2-aminoethyldisulfanyl)ethyl]-8-(2-methoxyethoxy)-4-oxooctanamide
CID 162123460
N-[2-[2-(butanoylamino)ethyldisulfanyl]ethyl]butanamide
CID 56621011
6-amino-N-(7-aminoheptyl)hexanamide
CID 56980494
N,N'-bis(12-aminododecyl)octanediamide
CID 58602052
N-[2-(2-aminoethyldisulfanyl)ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride
CID 159549070
N-[2-(2-aminoethyldisulfanyl)ethyl]-3-[[(2R)-2-formyl-2,4-dihydroxy-3,3-dimethylbutyl]amino]propanamide
CID 138497966

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethyldisulfanyl)ethyl]-N'-[2-[2-[[5-[2-(2-aminoethyldisulfanyl)ethylamino]-5-oxopentanoyl]amino]ethyldisulfanyl]ethyl]pentanediamide;dihydrochloride?
The IUPAC name of N-[2-(2-aminoethyldisulfanyl)ethyl]-N'-[2-[2-[[5-[2-(2-aminoethyldisulfanyl)ethylamino]-5-oxopentanoyl]amino]ethyldisulfanyl]ethyl]pentanediamide;dihydrochloride (CID 90664806) is N-[2-(2-aminoethyldisulfanyl)ethyl]-N'-[2-[2-[[5-[2-(2-aminoethyldisulfanyl)ethylamino]-5-oxopentanoyl]amino]ethyldisulfanyl]ethyl]pentanediamide;dihydrochloride.
What is the SMILES notation for N-[2-(2-aminoethyldisulfanyl)ethyl]-N'-[2-[2-[[5-[2-(2-aminoethyldisulfanyl)ethylamino]-5-oxopentanoyl]amino]ethyldisulfanyl]ethyl]pentanediamide;dihydrochloride?
The canonical SMILES for N-[2-(2-aminoethyldisulfanyl)ethyl]-N'-[2-[2-[[5-[2-(2-aminoethyldisulfanyl)ethylamino]-5-oxopentanoyl]amino]ethyldisulfanyl]ethyl]pentanediamide;dihydrochloride is Cl.Cl.NCCSSCCNC(=O)CCCC(=O)NCCSSCCNC(=O)CCCC(=O)NCCSSCCN.
What is the InChIKey of N-[2-(2-aminoethyldisulfanyl)ethyl]-N'-[2-[2-[[5-[2-(2-aminoethyldisulfanyl)ethylamino]-5-oxopentanoyl]amino]ethyldisulfanyl]ethyl]pentanediamide;dihydrochloride?
The InChIKey is FUPIGSUWEFWPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N6O4S6.2ClH/c23-7-13-33-35-15-9-25-19(29)3-1-5-21(31)27-11-17-37-38-18-12-28-22(32)6-2-4-20(30)26-10-16-36-34-14-8-24;;/h1-18,23-24H2,(H,25,29)(H,26,30)(H,27,31)(H,28,32);2*1H.
What are the key properties of N-[2-(2-aminoethyldisulfanyl)ethyl]-N'-[2-[2-[[5-[2-(2-aminoethyldisulfanyl)ethylamino]-5-oxopentanoyl]amino]ethyldisulfanyl]ethyl]pentanediamide;dihydrochloride?
N-[2-(2-aminoethyldisulfanyl)ethyl]-N'-[2-[2-[[5-[2-(2-aminoethyldisulfanyl)ethylamino]-5-oxopentanoyl]amino]ethyldisulfanyl]ethyl]pentanediamide;dihydrochloride has a molecular weight of 721.96 g/mol, XLogP of 2.70, 27 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethyldisulfanyl)ethyl]-N'-[2-[2-[[5-[2-(2-aminoethyldisulfanyl)ethylamino]-5-oxopentanoyl]amino]ethyldisulfanyl]ethyl]pentanediamide;dihydrochloride is sourced from PubChem (CID 90664806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).