(2S)-2,6-diamino-N-[(2S)-1-phenylpropan-2-yl]hexanamide;dihydrochloride

C15H27Cl2N3O — CID 76973395

IUPAC(2S)-2,6-diamino-N-[(2S)-1-phenylpropan-2-yl]hexanamide;dihydrochloride
SMILESC[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN.Cl.Cl
InChIInChI=1S/C15H25N3O.2ClH/c1-12(11-13-7-3-2-4-8-13)18-15(19)14(17)9-5-6-10-16;;/h2-4,7-8,12,14H,5-6,9-11,16-17H2,1H3,(H,18,19);2*1H/t12-,14-;;/m0../s1
InChIKeyMBFYQIVPCPSYQM-FORAGAHYSA-N
MW336.31 g/mol
LogP2.03
Rot. Bonds8

About (2S)-2,6-diamino-N-[(2S)-1-phenylpropan-2-yl]hexanamide;dihydrochloride

(2S)-2,6-diamino-N-[(2S)-1-phenylpropan-2-yl]hexanamide;dihydrochloride (PubChem CID 76973395) has the molecular formula C15H27Cl2N3O and a molecular weight of 336.31 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[(2S)-1-phenylpropan-2-yl]hexanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[(2S)-1-phenylpropan-2-yl]hexanamide;dihydrochloride
PubChem CID76973395
Molecular FormulaC15H27Cl2N3O
Molecular Weight336.31 g/mol
Exact Mass335.15
IUPAC Name(2S)-2,6-diamino-N-[(2S)-1-phenylpropan-2-yl]hexanamide;dihydrochloride
SMILESC[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN.Cl.Cl
InChIInChI=1S/C15H25N3O.2ClH/c1-12(11-13-7-3-2-4-8-13)18-15(19)14(17)9-5-6-10-16;;/h2-4,7-8,12,14H,5-6,9-11,16-17H2,1H3,(H,18,19);2*1H/t12-,14-;;/m0../s1
InChIKeyMBFYQIVPCPSYQM-FORAGAHYSA-N
XLogP2.03
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,6-diamino-N-(1-phenylpropan-2-yl)hexanamide;methanesulfonic acid
CID 169442795
(2R)-2,6-diamino-N-[(2S)-1,1,1-trideuterio-3-phenylpropan-2-yl]hexanamide
CID 131709054
2,5-diaminopentanoic acid;2,5-diamino-N-(1-phenylpropan-2-yl)pentanamide;1-phenylpropan-2-amine
CID 159256589
[(2S)-6-amino-1-oxo-1-[[(2R)-1-phenylpropan-2-yl]amino]hexan-2-yl]azanium
CID 156803632
(2S)-2,6-diamino-N-[1-(2-hydroxyphenyl)propan-2-yl]hexanamide
CID 156568497
(2S)-2,5-diamino-N-(1,3-diphenylpropan-2-yl)pentanamide
CID 155539641
4-amino-5-oxo-5-(1-phenylpropan-2-ylamino)pentanoic acid
CID 64890331
2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 18222554
[(5S)-5-amino-6-oxo-6-[[(2S)-1-phenylpropan-2-yl]amino]hexyl]carbamic acid;methanesulfonic acid
CID 87182742
[(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]boronic acid
CID 74765795
2-amino-6-(diaminomethylideneamino)-N-(1-phenylpropan-2-yl)hexanamide;oxalic acid
CID 25156206
(2S)-2,6-diamino-N-[(2S)-1-(2,3,4,5,6-pentadeuteriophenyl)propan-2-yl]hexanamide
CID 25207808

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[(2S)-1-phenylpropan-2-yl]hexanamide;dihydrochloride?
The IUPAC name of (2S)-2,6-diamino-N-[(2S)-1-phenylpropan-2-yl]hexanamide;dihydrochloride (CID 76973395) is (2S)-2,6-diamino-N-[(2S)-1-phenylpropan-2-yl]hexanamide;dihydrochloride.
What is the SMILES notation for (2S)-2,6-diamino-N-[(2S)-1-phenylpropan-2-yl]hexanamide;dihydrochloride?
The canonical SMILES for (2S)-2,6-diamino-N-[(2S)-1-phenylpropan-2-yl]hexanamide;dihydrochloride is C[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN.Cl.Cl.
What is the InChIKey of (2S)-2,6-diamino-N-[(2S)-1-phenylpropan-2-yl]hexanamide;dihydrochloride?
The InChIKey is MBFYQIVPCPSYQM-FORAGAHYSA-N. The full InChI is InChI=1S/C15H25N3O.2ClH/c1-12(11-13-7-3-2-4-8-13)18-15(19)14(17)9-5-6-10-16;;/h2-4,7-8,12,14H,5-6,9-11,16-17H2,1H3,(H,18,19);2*1H/t12-,14-;;/m0../s1.
What are the key properties of (2S)-2,6-diamino-N-[(2S)-1-phenylpropan-2-yl]hexanamide;dihydrochloride?
(2S)-2,6-diamino-N-[(2S)-1-phenylpropan-2-yl]hexanamide;dihydrochloride has a molecular weight of 336.31 g/mol, XLogP of 2.03, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[(2S)-1-phenylpropan-2-yl]hexanamide;dihydrochloride is sourced from PubChem (CID 76973395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).