(2R)-2,6-diamino-N-[2-(2-aminoethyldisulfanyl)ethyl]-2-azido-N-[(2R)-2,6-diamino-2-azidohexanoyl]hexanamide;dihydrochloride

C16H36Cl2N12O2S2 — CID 156791526

IUPAC(2R)-2,6-diamino-N-[2-(2-aminoethyldisulfanyl)ethyl]-2-azido-N-[(2R)-2,6-diamino-2-azidohexanoyl]hexanamide;dihydrochloride
SMILESCl.Cl.[N-]=[N+]=N[C@](N)(CCCCN)C(=O)N(CCSSCCN)C(=O)[C@@](N)(CCCCN)N=[N+]=[N-]
InChIInChI=1S/C16H34N12O2S2.2ClH/c17-7-3-1-5-15(20,24-26-22)13(29)28(10-12-32-31-11-9-19)14(30)16(21,25-27-23)6-2-4-8-18;;/h1-12,17-21H2;2*1H/t15-,16-;;/m1../s1
InChIKeyCBQWDDMPSRPFLK-UWGSCQAASA-N
MW563.59 g/mol
LogP1.71
Rot. Bonds18

About (2R)-2,6-diamino-N-[2-(2-aminoethyldisulfanyl)ethyl]-2-azido-N-[(2R)-2,6-diamino-2-azidohexanoyl]hexanamide;dihydrochloride

(2R)-2,6-diamino-N-[2-(2-aminoethyldisulfanyl)ethyl]-2-azido-N-[(2R)-2,6-diamino-2-azidohexanoyl]hexanamide;dihydrochloride (PubChem CID 156791526) has the molecular formula C16H36Cl2N12O2S2 and a molecular weight of 563.59 g/mol. Its IUPAC name is (2R)-2,6-diamino-N-[2-(2-aminoethyldisulfanyl)ethyl]-2-azido-N-[(2R)-2,6-diamino-2-azidohexanoyl]hexanamide;dihydrochloride.

Molecular Properties

Compound Name(2R)-2,6-diamino-N-[2-(2-aminoethyldisulfanyl)ethyl]-2-azido-N-[(2R)-2,6-diamino-2-azidohexanoyl]hexanamide;dihydrochloride
PubChem CID156791526
Molecular FormulaC16H36Cl2N12O2S2
Molecular Weight563.59 g/mol
Exact Mass562.19
IUPAC Name(2R)-2,6-diamino-N-[2-(2-aminoethyldisulfanyl)ethyl]-2-azido-N-[(2R)-2,6-diamino-2-azidohexanoyl]hexanamide;dihydrochloride
SMILESCl.Cl.[N-]=[N+]=N[C@](N)(CCCCN)C(=O)N(CCSSCCN)C(=O)[C@@](N)(CCCCN)N=[N+]=[N-]
InChIInChI=1S/C16H34N12O2S2.2ClH/c17-7-3-1-5-15(20,24-26-22)13(29)28(10-12-32-31-11-9-19)14(30)16(21,25-27-23)6-2-4-8-18;;/h1-12,17-21H2;2*1H/t15-,16-;;/m1../s1
InChIKeyCBQWDDMPSRPFLK-UWGSCQAASA-N
XLogP1.71
TPSA265.00 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.59
LogP ≤ 51.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze (2R)-2,6-diamino-N-[2-(2-aminoethyldisulfanyl)ethyl]-2-azido-N-[(2R)-2,6-diamino-2-azidohexanoyl]hexanamide;dihydrochloride with MolForge

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Related Compounds

(2R)-6-amino-2-azido-2-(methylamino)hexanoic acid
CID 126511114
N-[2-(2-aminoethyldisulfanyl)ethyl]-N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-2,4-dihydroxy-3,3-dimethylbutanamide
CID 87509378
2-(2-aminoethyldisulfanyl)ethanamine
CID 2915
6-aminohexyl(carboxy)carbamic acid
CID 175058839
N-(4-aminobutyl)-2-azidoacetamide
CID 137350213
(2R)-2-acetyl-2,6-diaminohexanoic acid
CID 22853479
1-[5-aminopentyl(methyl)amino]propan-2-one
CID 58052223
2-(2-aminoethyldisulfanyl)ethanamine;prop-2-enoic acid;dihydrochloride
CID 174809440
2-amino-2-azido-N-hydroxybutanediamide
CID 172752719
(2S)-2,6-diamino-2-(dimethylamino)hexanoic acid
CID 151285535
2,6-diamino-2-methylhexanoic acid
CID 3017540
N'-[2-[2-[8-aminooctyl(methyl)amino]ethyldisulfanyl]ethyl]-N'-methyloctane-1,8-diamine
CID 12676116

Frequently Asked Questions

What is the IUPAC name of (2R)-2,6-diamino-N-[2-(2-aminoethyldisulfanyl)ethyl]-2-azido-N-[(2R)-2,6-diamino-2-azidohexanoyl]hexanamide;dihydrochloride?
The IUPAC name of (2R)-2,6-diamino-N-[2-(2-aminoethyldisulfanyl)ethyl]-2-azido-N-[(2R)-2,6-diamino-2-azidohexanoyl]hexanamide;dihydrochloride (CID 156791526) is (2R)-2,6-diamino-N-[2-(2-aminoethyldisulfanyl)ethyl]-2-azido-N-[(2R)-2,6-diamino-2-azidohexanoyl]hexanamide;dihydrochloride.
What is the SMILES notation for (2R)-2,6-diamino-N-[2-(2-aminoethyldisulfanyl)ethyl]-2-azido-N-[(2R)-2,6-diamino-2-azidohexanoyl]hexanamide;dihydrochloride?
The canonical SMILES for (2R)-2,6-diamino-N-[2-(2-aminoethyldisulfanyl)ethyl]-2-azido-N-[(2R)-2,6-diamino-2-azidohexanoyl]hexanamide;dihydrochloride is Cl.Cl.[N-]=[N+]=N[C@](N)(CCCCN)C(=O)N(CCSSCCN)C(=O)[C@@](N)(CCCCN)N=[N+]=[N-].
What is the InChIKey of (2R)-2,6-diamino-N-[2-(2-aminoethyldisulfanyl)ethyl]-2-azido-N-[(2R)-2,6-diamino-2-azidohexanoyl]hexanamide;dihydrochloride?
The InChIKey is CBQWDDMPSRPFLK-UWGSCQAASA-N. The full InChI is InChI=1S/C16H34N12O2S2.2ClH/c17-7-3-1-5-15(20,24-26-22)13(29)28(10-12-32-31-11-9-19)14(30)16(21,25-27-23)6-2-4-8-18;;/h1-12,17-21H2;2*1H/t15-,16-;;/m1../s1.
What are the key properties of (2R)-2,6-diamino-N-[2-(2-aminoethyldisulfanyl)ethyl]-2-azido-N-[(2R)-2,6-diamino-2-azidohexanoyl]hexanamide;dihydrochloride?
(2R)-2,6-diamino-N-[2-(2-aminoethyldisulfanyl)ethyl]-2-azido-N-[(2R)-2,6-diamino-2-azidohexanoyl]hexanamide;dihydrochloride has a molecular weight of 563.59 g/mol, XLogP of 1.71, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,6-diamino-N-[2-(2-aminoethyldisulfanyl)ethyl]-2-azido-N-[(2R)-2,6-diamino-2-azidohexanoyl]hexanamide;dihydrochloride is sourced from PubChem (CID 156791526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).