(2S)-6-amino-2-(benzylamino)-N-(2-heptoxy-3-methoxypropyl)hexanamide;dihydrochloride

C24H45Cl2N3O3 — CID 134231508

IUPAC(2S)-6-amino-2-(benzylamino)-N-(2-heptoxy-3-methoxypropyl)hexanamide;dihydrochloride
SMILESCCCCCCCOC(CNC(=O)[C@H](CCCCN)NCc1ccccc1)COC.Cl.Cl
InChIInChI=1S/C24H43N3O3.2ClH/c1-3-4-5-6-12-17-30-22(20-29-2)19-27-24(28)23(15-10-11-16-25)26-18-21-13-8-7-9-14-21;;/h7-9,13-14,22-23,26H,3-6,10-12,15-20,25H2,1-2H3,(H,27,28);2*1H/t22?,23-;;/m0../s1
InChIKeyGUHFZNLJKICHIR-OLBPYZPGSA-N
MW494.55 g/mol
LogP4.24
Rot. Bonds19

About (2S)-6-amino-2-(benzylamino)-N-(2-heptoxy-3-methoxypropyl)hexanamide;dihydrochloride

(2S)-6-amino-2-(benzylamino)-N-(2-heptoxy-3-methoxypropyl)hexanamide;dihydrochloride (PubChem CID 134231508) has the molecular formula C24H45Cl2N3O3 and a molecular weight of 494.55 g/mol. Its IUPAC name is (2S)-6-amino-2-(benzylamino)-N-(2-heptoxy-3-methoxypropyl)hexanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-6-amino-2-(benzylamino)-N-(2-heptoxy-3-methoxypropyl)hexanamide;dihydrochloride
PubChem CID134231508
Molecular FormulaC24H45Cl2N3O3
Molecular Weight494.55 g/mol
Exact Mass493.28
IUPAC Name(2S)-6-amino-2-(benzylamino)-N-(2-heptoxy-3-methoxypropyl)hexanamide;dihydrochloride
SMILESCCCCCCCOC(CNC(=O)[C@H](CCCCN)NCc1ccccc1)COC.Cl.Cl
InChIInChI=1S/C24H43N3O3.2ClH/c1-3-4-5-6-12-17-30-22(20-29-2)19-27-24(28)23(15-10-11-16-25)26-18-21-13-8-7-9-14-21;;/h7-9,13-14,22-23,26H,3-6,10-12,15-20,25H2,1-2H3,(H,27,28);2*1H/t22?,23-;;/m0../s1
InChIKeyGUHFZNLJKICHIR-OLBPYZPGSA-N
XLogP4.24
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-2-(benzylamino)-N-(2,3-diheptoxypropyl)hexanamide;dihydrochloride
CID 134231468
(2S)-6-amino-2-(benzylamino)-N-decylhexanamide
CID 134231394
2-(benzylamino)-N-[2,3-bis(5-methoxypentoxy)propyl]acetamide;butan-1-amine
CID 142284000
2-(benzylamino)nonanoic acid
CID 54889620
(2S)-2,6-diamino-N-[2,3-di(tetradecoxy)propyl]hexanamide;hydrochloride
CID 164615658
acetyl chloride;6-amino-2-(benzylamino)hexanoic acid
CID 174530282
tert-butyl 2-(benzylamino)decanoate
CID 162010682
(2R)-2-(benzylamino)hexanoic acid
CID 129366307
(2S)-2-amino-N-[2,3-di(tetradecoxy)propyl]-3-(4-phenylmethoxyphenyl)propanamide;hydrochloride
CID 134231569
benzyl N-[(2S)-6-amino-1-[[(2S)-6-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-1-[[(2S)-1-(octylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamate;dihydrochloride
CID 57398227
[(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene
CID 167022005
2-[[4-(hydroxymethyl)phenyl]methylamino]-3-methoxypropanoic acid
CID 107232541

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-(benzylamino)-N-(2-heptoxy-3-methoxypropyl)hexanamide;dihydrochloride?
The IUPAC name of (2S)-6-amino-2-(benzylamino)-N-(2-heptoxy-3-methoxypropyl)hexanamide;dihydrochloride (CID 134231508) is (2S)-6-amino-2-(benzylamino)-N-(2-heptoxy-3-methoxypropyl)hexanamide;dihydrochloride.
What is the SMILES notation for (2S)-6-amino-2-(benzylamino)-N-(2-heptoxy-3-methoxypropyl)hexanamide;dihydrochloride?
The canonical SMILES for (2S)-6-amino-2-(benzylamino)-N-(2-heptoxy-3-methoxypropyl)hexanamide;dihydrochloride is CCCCCCCOC(CNC(=O)[C@H](CCCCN)NCc1ccccc1)COC.Cl.Cl.
What is the InChIKey of (2S)-6-amino-2-(benzylamino)-N-(2-heptoxy-3-methoxypropyl)hexanamide;dihydrochloride?
The InChIKey is GUHFZNLJKICHIR-OLBPYZPGSA-N. The full InChI is InChI=1S/C24H43N3O3.2ClH/c1-3-4-5-6-12-17-30-22(20-29-2)19-27-24(28)23(15-10-11-16-25)26-18-21-13-8-7-9-14-21;;/h7-9,13-14,22-23,26H,3-6,10-12,15-20,25H2,1-2H3,(H,27,28);2*1H/t22?,23-;;/m0../s1.
What are the key properties of (2S)-6-amino-2-(benzylamino)-N-(2-heptoxy-3-methoxypropyl)hexanamide;dihydrochloride?
(2S)-6-amino-2-(benzylamino)-N-(2-heptoxy-3-methoxypropyl)hexanamide;dihydrochloride has a molecular weight of 494.55 g/mol, XLogP of 4.24, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-(benzylamino)-N-(2-heptoxy-3-methoxypropyl)hexanamide;dihydrochloride is sourced from PubChem (CID 134231508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).