(2R)-6-amino-2-(benzylamino)-N-[2,3-di(tetradecoxy)propyl]hexanamide;hydrochloride

C44H84ClN3O3 — CID 164620097

IUPAC(2R)-6-amino-2-(benzylamino)-N-[2,3-di(tetradecoxy)propyl]hexanamide;hydrochloride
SMILESCCCCCCCCCCCCCCOCC(CNC(=O)[C@@H](CCCCN)NCc1ccccc1)OCCCCCCCCCCCCCC.Cl
InChIInChI=1S/C44H83N3O3.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-30-36-49-40-42(50-37-31-24-22-20-18-16-14-12-10-8-6-4-2)39-47-44(48)43(34-28-29-35-45)46-38-41-32-26-25-27-33-41;/h25-27,32-33,42-43,46H,3-24,28-31,34-40,45H2,1-2H3,(H,47,48);1H/t42?,43-;/m1./s1
InChIKeyADISAHGCDBPOQC-RVACUMEASA-N
MW738.63 g/mol
LogP11.62
Rot. Bonds39

About (2R)-6-amino-2-(benzylamino)-N-[2,3-di(tetradecoxy)propyl]hexanamide;hydrochloride

(2R)-6-amino-2-(benzylamino)-N-[2,3-di(tetradecoxy)propyl]hexanamide;hydrochloride (PubChem CID 164620097) has the molecular formula C44H84ClN3O3 and a molecular weight of 738.63 g/mol. Its IUPAC name is (2R)-6-amino-2-(benzylamino)-N-[2,3-di(tetradecoxy)propyl]hexanamide;hydrochloride.

Molecular Properties

Compound Name(2R)-6-amino-2-(benzylamino)-N-[2,3-di(tetradecoxy)propyl]hexanamide;hydrochloride
PubChem CID164620097
Molecular FormulaC44H84ClN3O3
Molecular Weight738.63 g/mol
Exact Mass737.62
IUPAC Name(2R)-6-amino-2-(benzylamino)-N-[2,3-di(tetradecoxy)propyl]hexanamide;hydrochloride
SMILESCCCCCCCCCCCCCCOCC(CNC(=O)[C@@H](CCCCN)NCc1ccccc1)OCCCCCCCCCCCCCC.Cl
InChIInChI=1S/C44H83N3O3.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-30-36-49-40-42(50-37-31-24-22-20-18-16-14-12-10-8-6-4-2)39-47-44(48)43(34-28-29-35-45)46-38-41-32-26-25-27-33-41;/h25-27,32-33,42-43,46H,3-24,28-31,34-40,45H2,1-2H3,(H,47,48);1H/t42?,43-;/m1./s1
InChIKeyADISAHGCDBPOQC-RVACUMEASA-N
XLogP11.62
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds39
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.63
LogP ≤ 511.62
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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Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-2-(benzylamino)-N-[2,3-di(tetradecoxy)propyl]hexanamide;hydrochloride?
The IUPAC name of (2R)-6-amino-2-(benzylamino)-N-[2,3-di(tetradecoxy)propyl]hexanamide;hydrochloride (CID 164620097) is (2R)-6-amino-2-(benzylamino)-N-[2,3-di(tetradecoxy)propyl]hexanamide;hydrochloride.
What is the SMILES notation for (2R)-6-amino-2-(benzylamino)-N-[2,3-di(tetradecoxy)propyl]hexanamide;hydrochloride?
The canonical SMILES for (2R)-6-amino-2-(benzylamino)-N-[2,3-di(tetradecoxy)propyl]hexanamide;hydrochloride is CCCCCCCCCCCCCCOCC(CNC(=O)[C@@H](CCCCN)NCc1ccccc1)OCCCCCCCCCCCCCC.Cl.
What is the InChIKey of (2R)-6-amino-2-(benzylamino)-N-[2,3-di(tetradecoxy)propyl]hexanamide;hydrochloride?
The InChIKey is ADISAHGCDBPOQC-RVACUMEASA-N. The full InChI is InChI=1S/C44H83N3O3.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-30-36-49-40-42(50-37-31-24-22-20-18-16-14-12-10-8-6-4-2)39-47-44(48)43(34-28-29-35-45)46-38-41-32-26-25-27-33-41;/h25-27,32-33,42-43,46H,3-24,28-31,34-40,45H2,1-2H3,(H,47,48);1H/t42?,43-;/m1./s1.
What are the key properties of (2R)-6-amino-2-(benzylamino)-N-[2,3-di(tetradecoxy)propyl]hexanamide;hydrochloride?
(2R)-6-amino-2-(benzylamino)-N-[2,3-di(tetradecoxy)propyl]hexanamide;hydrochloride has a molecular weight of 738.63 g/mol, XLogP of 11.62, 39 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-amino-2-(benzylamino)-N-[2,3-di(tetradecoxy)propyl]hexanamide;hydrochloride is sourced from PubChem (CID 164620097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).