2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-N-[2,3-di(tetradecoxy)propyl]pentanamide;hydrochloride

C44H84ClN5O5S — CID 134231576

IUPAC2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-N-[2,3-di(tetradecoxy)propyl]pentanamide;hydrochloride
SMILESCCCCCCCCCCCCCCOCC(CNC(=O)C(N)CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)OCCCCCCCCCCCCCC.Cl
InChIInChI=1S/C44H83N5O5S.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-35-53-38-40(54-36-27-25-23-21-19-17-15-13-11-9-7-5-2)37-48-43(50)42(45)29-28-34-47-44(46)49-55(51,52)41-32-30-39(3)31-33-41;/h30-33,40,42H,4-29,34-38,45H2,1-3H3,(H,48,50)(H3,46,47,49);1H
InChIKeyRBEYVRHFOISZGR-UHFFFAOYSA-N
MW830.71 g/mol
LogP10.04
Rot. Bonds38

About 2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-N-[2,3-di(tetradecoxy)propyl]pentanamide;hydrochloride

2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-N-[2,3-di(tetradecoxy)propyl]pentanamide;hydrochloride (PubChem CID 134231576) has the molecular formula C44H84ClN5O5S and a molecular weight of 830.71 g/mol. Its IUPAC name is 2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-N-[2,3-di(tetradecoxy)propyl]pentanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-N-[2,3-di(tetradecoxy)propyl]pentanamide;hydrochloride
PubChem CID134231576
Molecular FormulaC44H84ClN5O5S
Molecular Weight830.71 g/mol
Exact Mass829.59
IUPAC Name2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-N-[2,3-di(tetradecoxy)propyl]pentanamide;hydrochloride
SMILESCCCCCCCCCCCCCCOCC(CNC(=O)C(N)CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)OCCCCCCCCCCCCCC.Cl
InChIInChI=1S/C44H83N5O5S.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-35-53-38-40(54-36-27-25-23-21-19-17-15-13-11-9-7-5-2)37-48-43(50)42(45)29-28-34-47-44(46)49-55(51,52)41-32-30-39(3)31-33-41;/h30-33,40,42H,4-29,34-38,45H2,1-3H3,(H,48,50)(H3,46,47,49);1H
InChIKeyRBEYVRHFOISZGR-UHFFFAOYSA-N
XLogP10.04
TPSA158.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.71
LogP ≤ 510.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-N-[2,3-di(tetradecoxy)propyl]pentanamide;hydrochloride?
The IUPAC name of 2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-N-[2,3-di(tetradecoxy)propyl]pentanamide;hydrochloride (CID 134231576) is 2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-N-[2,3-di(tetradecoxy)propyl]pentanamide;hydrochloride.
What is the SMILES notation for 2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-N-[2,3-di(tetradecoxy)propyl]pentanamide;hydrochloride?
The canonical SMILES for 2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-N-[2,3-di(tetradecoxy)propyl]pentanamide;hydrochloride is CCCCCCCCCCCCCCOCC(CNC(=O)C(N)CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)OCCCCCCCCCCCCCC.Cl.
What is the InChIKey of 2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-N-[2,3-di(tetradecoxy)propyl]pentanamide;hydrochloride?
The InChIKey is RBEYVRHFOISZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H83N5O5S.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-35-53-38-40(54-36-27-25-23-21-19-17-15-13-11-9-7-5-2)37-48-43(50)42(45)29-28-34-47-44(46)49-55(51,52)41-32-30-39(3)31-33-41;/h30-33,40,42H,4-29,34-38,45H2,1-3H3,(H,48,50)(H3,46,47,49);1H.
What are the key properties of 2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-N-[2,3-di(tetradecoxy)propyl]pentanamide;hydrochloride?
2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-N-[2,3-di(tetradecoxy)propyl]pentanamide;hydrochloride has a molecular weight of 830.71 g/mol, XLogP of 10.04, 38 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-N-[2,3-di(tetradecoxy)propyl]pentanamide;hydrochloride is sourced from PubChem (CID 134231576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).