(2S)-2,6-diamino-N-(disulfanyl)hexanamide

C6H15N3OS2 — CID 167215078

IUPAC(2S)-2,6-diamino-N-(disulfanyl)hexanamide
SMILESNCCCC[C@H](N)C(=O)NSS
InChIInChI=1S/C6H15N3OS2/c7-4-2-1-3-5(8)6(10)9-12-11/h5,11H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
InChIKeyGOTHZCQEORQYHN-YFKPBYRVSA-N
MW209.34 g/mol
LogP0.05
Rot. Bonds6

About (2S)-2,6-diamino-N-(disulfanyl)hexanamide

(2S)-2,6-diamino-N-(disulfanyl)hexanamide (PubChem CID 167215078) has the molecular formula C6H15N3OS2 and a molecular weight of 209.34 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-(disulfanyl)hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-(disulfanyl)hexanamide
PubChem CID167215078
Molecular FormulaC6H15N3OS2
Molecular Weight209.34 g/mol
Exact Mass209.07
IUPAC Name(2S)-2,6-diamino-N-(disulfanyl)hexanamide
SMILESNCCCC[C@H](N)C(=O)NSS
InChIInChI=1S/C6H15N3OS2/c7-4-2-1-3-5(8)6(10)9-12-11/h5,11H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
InChIKeyGOTHZCQEORQYHN-YFKPBYRVSA-N
XLogP0.05
TPSA81.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2,6-diamino-N-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethyl]hexanamide
CID 57079658
2,6-diamino-N-methylhexanamide;ethane
CID 142474602
2,6-diamino-N-[10-(2,6-diaminohexanoylamino)decyl]hexanamide
CID 4011235
(2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide
CID 100984594
(2R)-2,6-diamino-N-[(3R)-7-amino-2-oxoheptan-3-yl]hexanamide
CID 178156190
5-amino-2-(2,6-diaminohexanoylamino)pentanoic acid
CID 71340044
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 125032952
2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-sulfanylpropanoic acid
CID 18222521
4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
CID 18218223
(2S)-2,6-diamino-N-[4-(4-aminobutylamino)butyl]hexanamide
CID 11022527
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
S-methyl (2S)-2,6-diaminohexanethioate
CID 139683383

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-(disulfanyl)hexanamide?
The IUPAC name of (2S)-2,6-diamino-N-(disulfanyl)hexanamide (CID 167215078) is (2S)-2,6-diamino-N-(disulfanyl)hexanamide.
What is the SMILES notation for (2S)-2,6-diamino-N-(disulfanyl)hexanamide?
The canonical SMILES for (2S)-2,6-diamino-N-(disulfanyl)hexanamide is NCCCC[C@H](N)C(=O)NSS.
What is the InChIKey of (2S)-2,6-diamino-N-(disulfanyl)hexanamide?
The InChIKey is GOTHZCQEORQYHN-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H15N3OS2/c7-4-2-1-3-5(8)6(10)9-12-11/h5,11H,1-4,7-8H2,(H,9,10)/t5-/m0/s1.
What are the key properties of (2S)-2,6-diamino-N-(disulfanyl)hexanamide?
(2S)-2,6-diamino-N-(disulfanyl)hexanamide has a molecular weight of 209.34 g/mol, XLogP of 0.05, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-(disulfanyl)hexanamide is sourced from PubChem (CID 167215078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).