(2S)-2,6-diamino-N-[2-hydroxy-3-(4-hydroxy-3-propylphenyl)-5-propylphenyl]hexanamide;hydrochloride

C24H36ClN3O3 — CID 175112630

IUPAC(2S)-2,6-diamino-N-[2-hydroxy-3-(4-hydroxy-3-propylphenyl)-5-propylphenyl]hexanamide;hydrochloride
SMILESCCCc1cc(NC(=O)[C@@H](N)CCCCN)c(O)c(-c2ccc(O)c(CCC)c2)c1.Cl
InChIInChI=1S/C24H35N3O3.ClH/c1-3-7-16-13-19(17-10-11-22(28)18(15-17)8-4-2)23(29)21(14-16)27-24(30)20(26)9-5-6-12-25;/h10-11,13-15,20,28-29H,3-9,12,25-26H2,1-2H3,(H,27,30);1H/t20-;/m0./s1
InChIKeyOGABZYBUADHABD-BDQAORGHSA-N
MW450.02 g/mol
LogP4.49
Rot. Bonds11

About (2S)-2,6-diamino-N-[2-hydroxy-3-(4-hydroxy-3-propylphenyl)-5-propylphenyl]hexanamide;hydrochloride

(2S)-2,6-diamino-N-[2-hydroxy-3-(4-hydroxy-3-propylphenyl)-5-propylphenyl]hexanamide;hydrochloride (PubChem CID 175112630) has the molecular formula C24H36ClN3O3 and a molecular weight of 450.02 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[2-hydroxy-3-(4-hydroxy-3-propylphenyl)-5-propylphenyl]hexanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[2-hydroxy-3-(4-hydroxy-3-propylphenyl)-5-propylphenyl]hexanamide;hydrochloride
PubChem CID175112630
Molecular FormulaC24H36ClN3O3
Molecular Weight450.02 g/mol
Exact Mass449.24
IUPAC Name(2S)-2,6-diamino-N-[2-hydroxy-3-(4-hydroxy-3-propylphenyl)-5-propylphenyl]hexanamide;hydrochloride
SMILESCCCc1cc(NC(=O)[C@@H](N)CCCCN)c(O)c(-c2ccc(O)c(CCC)c2)c1.Cl
InChIInChI=1S/C24H35N3O3.ClH/c1-3-7-16-13-19(17-10-11-22(28)18(15-17)8-4-2)23(29)21(14-16)27-24(30)20(26)9-5-6-12-25;/h10-11,13-15,20,28-29H,3-9,12,25-26H2,1-2H3,(H,27,30);1H/t20-;/m0./s1
InChIKeyOGABZYBUADHABD-BDQAORGHSA-N
XLogP4.49
TPSA121.60 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.02
LogP ≤ 54.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,6-diamino-N-(2-hydroxyphenyl)hexanamide
CID 172827982
(2S)-2-amino-N-(2-hydroxy-5-methylsulfonylphenyl)hexanamide
CID 103950240
(2S)-2-amino-N-(3-fluoro-4-hydroxyphenyl)hexanamide
CID 107145713
(2S)-2-amino-N-(2-hydroxy-5-methoxyphenyl)pentanamide
CID 107570852
(2S)-2,6-diamino-N-[1-(2-hydroxyphenyl)propan-2-yl]hexanamide
CID 156568497
2-amino-N-(3-fluoro-4-hydroxyphenyl)hexanamide
CID 64782247
2,6-diamino-N-[5-amino-6-[4-[[2-amino-6-(2,6-diaminohexanoylamino)hexanoyl]amino]anilino]-6-oxohexyl]hexanamide
CID 58984407
(2S)-2-amino-N-(2-phenylphenyl)hexanamide
CID 103830910
2-amino-N-(2-hydroxy-3-methylphenyl)hexanamide
CID 79596538
(2S)-2-amino-N-(4-chloro-2-fluorophenyl)hexanamide
CID 103830888
(2S)-2-amino-N-(2,4,6-trimethylphenyl)hexanamide
CID 103830837
(2S)-2-amino-N-(2,5-dimethylphenyl)hexanamide
CID 103830807

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[2-hydroxy-3-(4-hydroxy-3-propylphenyl)-5-propylphenyl]hexanamide;hydrochloride?
The IUPAC name of (2S)-2,6-diamino-N-[2-hydroxy-3-(4-hydroxy-3-propylphenyl)-5-propylphenyl]hexanamide;hydrochloride (CID 175112630) is (2S)-2,6-diamino-N-[2-hydroxy-3-(4-hydroxy-3-propylphenyl)-5-propylphenyl]hexanamide;hydrochloride.
What is the SMILES notation for (2S)-2,6-diamino-N-[2-hydroxy-3-(4-hydroxy-3-propylphenyl)-5-propylphenyl]hexanamide;hydrochloride?
The canonical SMILES for (2S)-2,6-diamino-N-[2-hydroxy-3-(4-hydroxy-3-propylphenyl)-5-propylphenyl]hexanamide;hydrochloride is CCCc1cc(NC(=O)[C@@H](N)CCCCN)c(O)c(-c2ccc(O)c(CCC)c2)c1.Cl.
What is the InChIKey of (2S)-2,6-diamino-N-[2-hydroxy-3-(4-hydroxy-3-propylphenyl)-5-propylphenyl]hexanamide;hydrochloride?
The InChIKey is OGABZYBUADHABD-BDQAORGHSA-N. The full InChI is InChI=1S/C24H35N3O3.ClH/c1-3-7-16-13-19(17-10-11-22(28)18(15-17)8-4-2)23(29)21(14-16)27-24(30)20(26)9-5-6-12-25;/h10-11,13-15,20,28-29H,3-9,12,25-26H2,1-2H3,(H,27,30);1H/t20-;/m0./s1.
What are the key properties of (2S)-2,6-diamino-N-[2-hydroxy-3-(4-hydroxy-3-propylphenyl)-5-propylphenyl]hexanamide;hydrochloride?
(2S)-2,6-diamino-N-[2-hydroxy-3-(4-hydroxy-3-propylphenyl)-5-propylphenyl]hexanamide;hydrochloride has a molecular weight of 450.02 g/mol, XLogP of 4.49, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[2-hydroxy-3-(4-hydroxy-3-propylphenyl)-5-propylphenyl]hexanamide;hydrochloride is sourced from PubChem (CID 175112630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).